The Drug-Drug Interactions Ontology

Last uploaded: February 11, 2016

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Preferred Name	saquinavir
Synonyms	C38H50N6O5 saquinavir N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide Fortovase (2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
ID	http://purl.obolibrary.org/obo/CHEBI_63621
AHFScode	08:18.08.08
altId	CHEBI:9028
ATCCode	J05AE01
binds	http://purl.obolibrary.org/obo/dinto_1970 http://purl.obolibrary.org/obo/dinto_0883 http://purl.obolibrary.org/obo/dinto_2058 http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_2993 http://purl.obolibrary.org/obo/dinto_3326 http://purl.obolibrary.org/obo/dinto_0291 http://purl.obolibrary.org/obo/dinto_2019 http://purl.obolibrary.org/obo/dinto_1987 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1440 http://purl.obolibrary.org/obo/dinto_1956 http://purl.obolibrary.org/obo/dinto_1221 http://purl.obolibrary.org/obo/dinto_3582 http://purl.obolibrary.org/obo/dinto_0217 http://purl.obolibrary.org/obo/dinto_0266 http://purl.obolibrary.org/obo/dinto_0887 http://purl.obolibrary.org/obo/dinto_2828
CASRN	127779-20-8
DBBrand	fortovase roc invirase
DBname	saquinavir
DBSynonym	sqv saquinavir mesylate
Definition	An aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease.
has effect	http://purl.obolibrary.org/obo/OAE_0000238 http://purl.obolibrary.org/obo/OAE_0000388 http://purl.obolibrary.org/obo/OAE_0000424 http://purl.obolibrary.org/obo/OAE_0000453 http://purl.obolibrary.org/obo/OAE_0001373 http://purl.obolibrary.org/obo/OAE_0000597 http://purl.obolibrary.org/obo/OAE_0000081 http://purl.obolibrary.org/obo/OAE_0000303 http://purl.obolibrary.org/obo/OAE_0000557 http://purl.obolibrary.org/obo/OAE_0000905 http://purl.obolibrary.org/obo/OAE_0001098 http://purl.obolibrary.org/obo/OAE_0000377 http://purl.obolibrary.org/obo/OAE_0000391 http://purl.obolibrary.org/obo/OAE_0000839 http://purl.obolibrary.org/obo/OAE_0000376 http://purl.obolibrary.org/obo/OAE_0000596 http://purl.obolibrary.org/obo/OAE_0000406 http://purl.obolibrary.org/obo/OAE_0000650 http://purl.obolibrary.org/obo/OAE_0000561 http://purl.obolibrary.org/obo/OAE_0001046 http://purl.obolibrary.org/obo/OAE_0000411 http://purl.obolibrary.org/obo/OAE_0000443 http://purl.obolibrary.org/obo/OAE_0000921 http://purl.obolibrary.org/obo/OAE_0000512 http://purl.obolibrary.org/obo/OAE_0000308 http://purl.obolibrary.org/obo/OAE_0001449 http://purl.obolibrary.org/obo/OAE_0001360 http://purl.obolibrary.org/obo/OAE_0000801 http://purl.obolibrary.org/obo/OAE_0001369 http://purl.obolibrary.org/obo/OAE_0000567 http://purl.obolibrary.org/obo/OAE_0000549 http://purl.obolibrary.org/obo/OAE_0000415 http://purl.obolibrary.org/obo/OAE_0000195 http://purl.obolibrary.org/obo/OAE_0000545 http://purl.obolibrary.org/obo/OAE_0000373 http://purl.obolibrary.org/obo/OAE_0000418 http://purl.obolibrary.org/obo/OAE_0001013 http://purl.obolibrary.org/obo/OAE_0000210 http://purl.obolibrary.org/obo/OAE_0000319 http://purl.obolibrary.org/obo/OAE_0000021 http://purl.obolibrary.org/obo/OAE_0001448 http://purl.obolibrary.org/obo/OAE_0000205 http://purl.obolibrary.org/obo/OAE_0001268 http://purl.obolibrary.org/obo/OAE_0000317 http://purl.obolibrary.org/obo/OAE_0000482 http://purl.obolibrary.org/obo/OAE_0000333 http://purl.obolibrary.org/obo/OAE_0000805 http://purl.obolibrary.org/obo/OAE_0000382 http://purl.obolibrary.org/obo/OAE_0000250 http://purl.obolibrary.org/obo/OAE_0000365 http://purl.obolibrary.org/obo/OAE_0000600 http://purl.obolibrary.org/obo/OAE_0000310 http://purl.obolibrary.org/obo/OAE_0000050 http://purl.obolibrary.org/obo/OAE_0000426 http://purl.obolibrary.org/obo/OAE_0000476 http://purl.obolibrary.org/obo/OAE_0000608 http://purl.obolibrary.org/obo/OAE_0000403 http://purl.obolibrary.org/obo/OAE_0000103 http://purl.obolibrary.org/obo/OAE_0001055 http://purl.obolibrary.org/obo/OAE_0001063 http://purl.obolibrary.org/obo/OAE_0000601 http://purl.obolibrary.org/obo/OAE_0000375 http://purl.obolibrary.org/obo/OAE_0001433 http://purl.obolibrary.org/obo/OAE_0000300 http://purl.obolibrary.org/obo/OAE_0001289 http://purl.obolibrary.org/obo/OAE_0000551 http://purl.obolibrary.org/obo/OAE_0001062 http://purl.obolibrary.org/obo/OAE_0000691 http://purl.obolibrary.org/obo/OAE_0001275 http://purl.obolibrary.org/obo/OAE_0000517 http://purl.obolibrary.org/obo/OAE_0000455 http://purl.obolibrary.org/obo/OAE_0001234 http://purl.obolibrary.org/obo/OAE_0001105 http://purl.obolibrary.org/obo/OAE_0000498 http://purl.obolibrary.org/obo/OAE_0000502 http://purl.obolibrary.org/obo/OAE_0000084 http://purl.obolibrary.org/obo/OAE_0000671 http://purl.obolibrary.org/obo/OAE_0000782 http://purl.obolibrary.org/obo/OAE_0001461 http://purl.obolibrary.org/obo/OAE_0000312 http://purl.obolibrary.org/obo/OAE_0001014 http://purl.obolibrary.org/obo/OAE_0001050 http://purl.obolibrary.org/obo/OAE_0001057 http://purl.obolibrary.org/obo/OAE_0000419 http://purl.obolibrary.org/obo/OAE_0000434 http://purl.obolibrary.org/obo/OAE_0001295 http://purl.obolibrary.org/obo/OAE_0001515 http://purl.obolibrary.org/obo/OAE_0000400 http://purl.obolibrary.org/obo/OAE_0000086 http://purl.obolibrary.org/obo/OAE_0000645 http://purl.obolibrary.org/obo/OAE_0000584 http://purl.obolibrary.org/obo/OAE_0001135 http://purl.obolibrary.org/obo/OAE_0001129 http://purl.obolibrary.org/obo/OAE_0001381 http://purl.obolibrary.org/obo/OAE_0000842 http://purl.obolibrary.org/obo/OAE_0000643 http://purl.obolibrary.org/obo/OAE_0002206 http://purl.obolibrary.org/obo/OAE_0000542 http://purl.obolibrary.org/obo/OAE_0000894 http://purl.obolibrary.org/obo/OAE_0000243 http://purl.obolibrary.org/obo/OAE_0000473 http://purl.obolibrary.org/obo/OAE_0000414 http://purl.obolibrary.org/obo/OAE_0000607 http://purl.obolibrary.org/obo/OAE_0000469 http://purl.obolibrary.org/obo/OAE_0000525 http://purl.obolibrary.org/obo/OAE_0001164 http://purl.obolibrary.org/obo/OAE_0000968 http://purl.obolibrary.org/obo/OAE_0000034 http://purl.obolibrary.org/obo/OAE_0000166 http://purl.obolibrary.org/obo/OAE_0002122 http://purl.obolibrary.org/obo/OAE_0001202 http://purl.obolibrary.org/obo/OAE_0000460 http://purl.obolibrary.org/obo/OAE_0000508 http://purl.obolibrary.org/obo/OAE_0000401 http://purl.obolibrary.org/obo/OAE_0000343 http://purl.obolibrary.org/obo/OAE_0001403 http://purl.obolibrary.org/obo/OAE_0000536 http://purl.obolibrary.org/obo/OAE_0000898 http://purl.obolibrary.org/obo/OAE_0001311 http://purl.obolibrary.org/obo/OAE_0000647 http://purl.obolibrary.org/obo/OAE_0000505 http://purl.obolibrary.org/obo/OAE_0000306 http://purl.obolibrary.org/obo/OAE_0001336 http://purl.obolibrary.org/obo/OAE_0001422 http://purl.obolibrary.org/obo/OAE_0000385 http://purl.obolibrary.org/obo/OAE_0000468 http://purl.obolibrary.org/obo/OAE_0000602 http://purl.obolibrary.org/obo/OAE_0001147 http://purl.obolibrary.org/obo/OAE_0001052 http://purl.obolibrary.org/obo/OAE_0001217 http://purl.obolibrary.org/obo/OAE_0000396 http://purl.obolibrary.org/obo/OAE_0000390 http://purl.obolibrary.org/obo/OAE_0000362 http://purl.obolibrary.org/obo/OAE_0000669 http://purl.obolibrary.org/obo/OAE_0001128 http://purl.obolibrary.org/obo/OAE_0000296 http://purl.obolibrary.org/obo/OAE_0000501 http://purl.obolibrary.org/obo/OAE_0000374 http://purl.obolibrary.org/obo/OAE_0001166 http://purl.obolibrary.org/obo/OAE_0000346 http://purl.obolibrary.org/obo/OAE_0000242 http://purl.obolibrary.org/obo/OAE_0000211 http://purl.obolibrary.org/obo/OAE_0000462 http://purl.obolibrary.org/obo/OAE_0000257 http://purl.obolibrary.org/obo/OAE_0000358 http://purl.obolibrary.org/obo/OAE_0000716 http://purl.obolibrary.org/obo/OAE_0001035 http://purl.obolibrary.org/obo/OAE_0001418 http://purl.obolibrary.org/obo/OAE_0000488 http://purl.obolibrary.org/obo/OAE_0000456 http://purl.obolibrary.org/obo/OAE_0000534 http://purl.obolibrary.org/obo/OAE_0001044 http://purl.obolibrary.org/obo/OAE_0001458 http://purl.obolibrary.org/obo/OAE_0000402 http://purl.obolibrary.org/obo/OAE_0000049 http://purl.obolibrary.org/obo/OAE_0000350 http://purl.obolibrary.org/obo/OAE_0000304
has pharmacological target	http://purl.obolibrary.org/obo/dinto_3326
has role	http://purl.obolibrary.org/obo/CHEBI_35660 http://purl.obolibrary.org/obo/CHEBI_36044
InChI	InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26?,27?,30-,31-,32-,33+/m0/s1 InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey	InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N InChIKey=QWAXKHKRTORLEM-LINFGICFSA-N
induces	http://purl.obolibrary.org/obo/dinto_1440
inhibits	http://purl.obolibrary.org/obo/dinto_1970 http://purl.obolibrary.org/obo/dinto_0883 http://purl.obolibrary.org/obo/dinto_2058 http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_2993 http://purl.obolibrary.org/obo/dinto_3326 http://purl.obolibrary.org/obo/dinto_0291 http://purl.obolibrary.org/obo/dinto_2019 http://purl.obolibrary.org/obo/dinto_1987 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1440 http://purl.obolibrary.org/obo/dinto_1956 http://purl.obolibrary.org/obo/dinto_1221
is metabolised by	http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_2993 http://purl.obolibrary.org/obo/dinto_0266 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1956
is substrate of	http://purl.obolibrary.org/obo/dinto_2990 http://purl.obolibrary.org/obo/dinto_2993 http://purl.obolibrary.org/obo/dinto_0266 http://purl.obolibrary.org/obo/dinto_0901 http://purl.obolibrary.org/obo/dinto_1956 http://purl.obolibrary.org/obo/dinto_0887 http://purl.obolibrary.org/obo/dinto_1440 http://purl.obolibrary.org/obo/dinto_2828
is transported by	http://purl.obolibrary.org/obo/dinto_0887 http://purl.obolibrary.org/obo/dinto_1440 http://purl.obolibrary.org/obo/dinto_2828
label	saquinavir
prefixIRI	obo2:CHEBI_63621
prefLabel	saquinavir
related with	http://purl.obolibrary.org/obo/dinto_3582 http://purl.obolibrary.org/obo/dinto_0217
SMILES	CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)C1=NC2=CC=CC=C2C=C1 [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C
Synonym	C38H50N6O5 saquinavir N(1)-{(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-yl}-N(2)-(quinolin-2-ylcarbonyl)-L-aspartamide Fortovase (2S)-N-[(2S,3R)-4-[(3S)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide
xref	CiteXplore:21683096 Patent:EP432695 KEGG DRUG:D00429 Reaxys:5469491 Wikipedia:http://en.wikipedia.org/wiki/Saquinavir BindingDB:50114967 CiteXplore:21135186 ChemSpider:54783 PubChem Substance:46508726 Drugs.com:http://www.drugs.com/cdi/saquinavir.html Patent:US5196438 PharmGKB:PA451305 CiteXplore:21819804 CiteXplore:22024400 CASRN:127779-20-8 DrugBank:DB01232 CiteXplore:21819645 Drugs Product Database (DPD):2239083 PubChem Compound:60787 CiteXplore:22150669 Wikipedia:Saquinavir CiteXplore:22136805 RxList:http://www.rxlist.com/cgi/generic/saquin.htm CiteXplore:21600016 CiteXplore:22159894 CiteXplore:22104402 National Drug Code Directory:0004-0246-48
subClassOf	http://purl.obolibrary.org/obo/dinto_000055

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Mapping To	Ontology	Source
http://purl.obolibrary.org/obo/CHEBI_63621	DRON	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	PDRO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	FIDEO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	COVID-19	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	BERO	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	DDSS	SAME_URI
http://purl.obolibrary.org/obo/CHEBI_63621	CHEBI	SAME_URI
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.531.770	RH-MESH	LOOM
http://purl.bioontology.org/ontology/LNC/MTHU008513	LOINC	LOOM
http://purl.obolibrary.org/obo/MESH_D019258	BERO	LOOM
http://purl.bioontology.org/ontology/CSP/4009-0060	CRISP	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D019258	RH-MESH	LOOM
http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C29444	NCIT	LOOM
http://stirdf.jst.go.jp/id/200907022161966790	IOBC	LOOM
http://purl.obolibrary.org/obo/OMIT_0019330	OMIT	LOOM
http://purl.bioontology.org/ontology/MESH/D019258	MESH	LOOM
http://purl.bioontology.org/ontology/VANDF/4020939	VANDF	LOOM
http://purl.obolibrary.org/obo/NCIT_C29444	BERO	LOOM
http://purl.bioontology.org/ontology/RXNORM/83395	RXNORM	LOOM
http://purl.bioontology.org/ontology/SNOMEDCT/372530001	SNOMEDCT	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	DRON	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	PDRO	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	FIDEO	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	COVID-19	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	BERO	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	DDSS	LOOM
http://purl.obolibrary.org/obo/CHEBI_63621	CHEBI	LOOM
http://purl.bioontology.org/ontology/NDFRT/N0000148419	NDFRT	LOOM
http://purl.bioontology.org/ontology/LNC/LP14466-4	LOINC	LOOM
http://purl.jp/bio/4/id/200906092878417672	IOBC	LOOM
http://www.co-ode.org/ontologies/galen#Saquinavir	GALEN	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#27740	OCHV	LOOM
https://go.drugbank.com/drugs/DB01232	MDM	LOOM
http://evs.nci.nih.gov/ftp1/NDF-RT/NDF-RT.owl#N0000148419	ODAE	LOOM
http://purl.bioontology.org/ontology/ATC/J05AE01	ATC	LOOM
http://phenomebrowser.net/ontologies/mesh/mesh.owl#D03.438.810.900	RH-MESH	LOOM
http://sbmi.uth.tmc.edu/ontology/ochv#C0286738	OCHV	LOOM
http://scai.fraunhofer.de/HuPSON#SCAIVPH_00001132	HUPSON	LOOM
http://www.semanticweb.org/zchero/ontologies/2023/11/SepsisOntology#Saquinavir	SEPON	LOOM
http://purl.obolibrary.org/obo/DRON_00016171	ODNAE	LOOM
http://www.phoc.org.cn/pmo/class/PMO_00017749	PMAPP-PMO	LOOM