Approved Ligands
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Aprepitant, Neurokinin 1 receptor antagonistCas#: 170729-80-3 Compound CID: 135413536Formula: C23H21F7N4O3 Molecular Weight: 534.43IUPAC Name: 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-oneSMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)FInChIKey: ATALOFNDEOCMKK-OITMNORJSA-NInChI: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1Synonyms: MK-869 | L-754030 | 3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-di...
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Miglustat, Ceramide glucosyltransferase inhibitorCas#: 72599-27-0 Compound CID: 51634Formula: C10H21NO4 Molecular Weight: 219.28IUPAC Name: (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triolSMILES: CCCCN1CC(C(C(C1CO)O)O)OInChIKey: UQRORFVVSGFNRO-UTINFBMNSA-NInChI: InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1Synonyms: NB-DNJ | 1,5-(Butylimino)-1,5-dideoxy-D-glucitol(2R,3R,4R,5S)-1-Butyl-2-(hydroxymethyl)-3,4,5-piperidinetriol | N-(n-...
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Cobimetinib, Dual specificity mitogen-activated protein kinase kinase 2 inhibitorCas#: 934660-93-2 Compound CID: 16222096Formula: C21H21F3IN3O2 Molecular Weight: 531.31IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methanoneSMILES: C1CCNC(C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)OInChIKey: BSMCAPRUBJMWDF-KRWDZBQOSA-NInChI: InChI=1S/C21H21F3IN3O2/c22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1Synonyms: Cobimetinib [USAN:INN] | Cobimetinib [USAN] | MEK Inhibitor GDC-0973 | Q15708292 | [3,4-difluoro-2-(2-fluoro-4-iodoan...
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Miglustat, Ceramide glucosyltransferase inhibitorCas#: 72599-27-0 Compound CID: 51634Formula: C10H21NO4 Molecular Weight: 219.28IUPAC Name: (2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triolSMILES: CCCCN1CC(C(C(C1CO)O)O)OInChIKey: UQRORFVVSGFNRO-UTINFBMNSA-NInChI: InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1Synonyms: NCGC00018140-02 | A16AX06 | NB-DNJ | Tox21_110830_1 | 1,5-(Butylimino)-1,5-dideoxy-D-glucitol(2R,3R,4R,5S)-1-Butyl-2-...
