Approved Ligands
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Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitorCas#: 698387-09-6 Compound CID: 9915743Formula: C30H29ClN6O3 Molecular Weight: 557.04IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)CInChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-NInChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+Synonyms: EC 244-343-6 | N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but...
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RapamycinCas#: 53123-88-9Formula: C51H79NO13 Molecular Weight: 914.19IUPAC Name: (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentoneSMILES: CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OCInChIKey: QFJCIRLUMZQUOT-HPLJOQBZSA-NInChI: InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1Synonyms: AY 22989 | AY-22989 | CHEBI:9168 | EC 610-965-5 | HMS2089A21 | RAPA | (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,...
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Pioglitazone, Agonist of Peroxisome proliferator-activated receptor-γ;Channel blocker of TRPM3Cas#: 111025-46-8 Compound CID: 4829Formula: C19H20N2O3S Molecular Weight: 356.44IUPAC Name: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dioneSMILES: CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3InChIKey: HYAFETHFCAUJAY-UHFFFAOYSA-NInChI: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)Synonyms: HMS2089H14 | HY-13956 | KBio2_004671 | PIOGLITAZONE [VANDF] | DTXCID1017129 | 5-((4-(2-(5-Ethyl-2-pyridinyl)ethoxy)ph...
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Diclofenac, Cyclooxygenase inhibitorCas#: 15307-86-5 Compound CID: 3033Formula: C14H11Cl2NO2 Molecular Weight: 296.15IUPAC Name: 2-[2-(2,6-dichloroanilino)phenyl]acetic acidSMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)ClInChIKey: DCOPUUMXTXDBNB-UHFFFAOYSA-NInChI: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)Synonyms: CHEBI:47381 | DICLOFENAC (MART.) | DTXSID6022923 | 15307-86-5 (free) | UNII-144O8QL0L1 | ACETIC ACID, (o-(2,6-DICHLOR...
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Bexarotene, Retinoid X receptor agonistCas#: 153559-49-0 Compound CID: 82146Formula: C24H28O2 Molecular Weight: 348.48IUPAC Name: 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acidSMILES: CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)CInChIKey: NAVMQTYZDKMPEU-UHFFFAOYSA-NInChI: InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)Synonyms: BEXAROTENE [MART.] | Bexarotene [USAN:INN:BAN] | 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzo...
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Tacrolimus(FK506)Cas#: 104987-11-3 Compound CID: 445643Formula: C44H69NO12 Molecular Weight: 804.02IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OCInChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-NInChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1Synonyms: (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;Dihydroactinidiolide | CHEBI:93221 | DB00864 | HMS1792O21 | UN...
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Bosutinib (SKI-606), Tyrosine-protein kinase Lyn inhibitorCas#: 380843-75-4 Compound CID: 5328940Formula: C26H29Cl2N5O3 Molecular Weight: 530.45IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrileSMILES: CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OCInChIKey: UBPYILGKFZZVDX-UHFFFAOYSA-NInChI: InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)Synonyms: SKI-606 | WAY-173606 | Bosutinib,SKI-606 | BSPBio_001023 | NCGC00241107-03 | NSC799367 | NSC-799367 | 4-(2,4-Dichloro...
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Neratinib (HKI-272), Receptor protein-tyrosine kinase erbB-4 inhibitorCas#: 698387-09-6 Compound CID: 9915743Formula: C30H29ClN6O3 Molecular Weight: 557.04IUPAC Name: (E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamideSMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)C=CCN(C)CInChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-NInChI: InChI=1S/C30H29ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-12,14-16,18H,4,13,19H2,1-3H3,(H,34,35)(H,36,38)/b9-7+Synonyms: EC 244-343-6 | N-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)but...
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Tacrolimus（anhydrous）(FK506), Inhibitor of FKBP prolyl isomerase 1A;Activator of TRPM8Cas#: 104987-11-3 Compound CID: 445643Formula: C44H69NO12 Molecular Weight: 804.02IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetroneSMILES: CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OCInChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-NInChI: InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1Synonyms: (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one;Dihydroactinidiolide | CHEBI:93221 | DB00864 | HMS1792O21 | UN...
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Troglitazone, Agonist of Peroxisome proliferator-activated receptor-γ;Channel blocker of TRPM3Cas#: 97322-87-7 Compound CID: 5591Formula: C24H27NO5S Molecular Weight: 441.54IUPAC Name: 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dioneSMILES: CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)CInChIKey: GXPHKUHSUJUWKP-UHFFFAOYSA-NInChI: InChI=1S/C24H27NO5S/c1-13-14(2)21-18(15(3)20(13)26)9-10-24(4,30-21)12-29-17-7-5-16(6-8-17)11-19-22(27)25-23(28)31-19/h5-8,19,26H,9-12H2,1-4H3,(H,25,27,28)Synonyms: CS045 | CS-045 | HSCI1_000037 | DTXSID8023719 | Q7844989 | Rezulin (TN) | SR-05000000454-5 | 5-[(4-{[(6-hydroxy-2,5,7...
