Approved Ligands
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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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Dicoumarol, Inhibitor of vitamin K epoxide reductase complex subunit 1Cas#: 66-76-2 Compound CID: 54676038Formula: C19H12O6 Molecular Weight: 336.3IUPAC Name: 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-oneSMILES: C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)OInChIKey: DOBMPNYZJYQDGZ-UHFFFAOYSA-NInChI: InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2Synonyms: 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy- | Di-4-hydroxy-3,3'-methylenedicoumarin | Temparin | 3,3'-Methyle...
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Sunitinib, Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 3;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;Inhibitor of KIT proto-oncogene; receptor tyrosine kinase;ICas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
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betrixaban, Coagulation factor X inhibitorCas#: 330942-05-7 Compound CID: 10275777Formula: C23H22ClN5O3 Molecular Weight: 451.91IUPAC Name: N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamideSMILES: CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)ClInChIKey: XHOLNRLADUSQLD-UHFFFAOYSA-NInChI: InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)Synonyms: EN300-18167087 | Benzamide, N-(5-chloro-2-pyridinyl)-2-((4-((dimethylamino)iminomethyl)benzoyl)amino)-5-methoxy- | BE...
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3,3',5-Triiodo-L-thyronine, Thyroid hormone receptor agonistCas#: 6893-02-3 Compound CID: 5920Formula: C15H12I3NO4 Molecular Weight: 650.98IUPAC Name: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acidSMILES: C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)OInChIKey: AUYYCJSJGJYCDS-LBPRGKRZSA-NInChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1Synonyms: liothyronine|triiodothyronine|3,3',5-Triiodo-L-thyronine|6893-02-3|Tresitope|Liothyronin|3,5,3'-triiodothyronine|trio...
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Argatroban, Thrombin inhibitorCas#: 74863-84-6 Compound CID: 92722Formula: C23H36N6O5S Molecular Weight: 508.63IUPAC Name: (2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acidSMILES: CC1CCN(C(C1)C(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NCC(C3)CInChIKey: KXNPVXPOPUZYGB-IOVMHBDKSA-NInChI: InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17+,18-/m1/s1Synonyms: CCG-100933 | NC00183 | Argatrobanum | (2R,4R)-1-((2S)-5-Guanidino-2-(3-methyl-1,2,3,4-tetrahydroquinoline-8-sulfonami...
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SunitinibCas#: 557795-19-4 Compound CID: 5329102Formula: C22H27FN4O2 Molecular Weight: 398.47IUPAC Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamideSMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)CInChIKey: WINHZLLDWRZWRT-ATVHPVEESA-NInChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-Synonyms: 1H-Pyrrole-3-carboxamide,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- | D08552 | C22H27FN4O2 | N-(2-(Diet...
