Approved Ligands
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Rasagiline, Inhibitor of Monoamine oxidase BCas#: 136236-51-6 Compound CID: 3052776Formula: C12H13N Molecular Weight: 171.24IUPAC Name: (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amineSMILES: C#CCNC1CCC2=CC=CC=C12InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-NInChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1Synonyms: TVP1012 | (R)-2,3-dihydro-N-2-propynyl-1H-inden-1-amine | (R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine | Azilect | TV-...
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Pazopanib, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 1;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;InhibitorCas#: 444731-52-6 Compound CID: 10113978Formula: C21H23N7O2S Molecular Weight: 437.53IUPAC Name: 5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamideSMILES: CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)NInChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-NInChI: InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)Synonyms: 5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide | 5-[[4-[(2,3-d...
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Donepezil hydrochloride monohydrate, Inhibitor of acetylcholinesterase (Cartwright blood group)Cas#: 120014-06-4 Compound CID: 3152Formula: C24H29NO3 · HCl · H2O Molecular Weight: 433.97IUPAC Name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-oneSMILES: COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OCInChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-NInChI: InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3Synonyms: NSC 737535 | DONEPEZIL [MI] | (RS)-2-[(1-BENZYL-4-PIPERIDYL)METHYL]-5,6-DIMETHOXYINDAN-1-ONE | 8SSC91326P | SCHEMBL82...
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Sildenafil, Inhibitor of ABCC5;Inhibitor of OATP1B3;Inhibitor of OATP2B1;Inhibitor of phosphodiesterase 5A;Inhibitor of phosphodiesterase 6CCas#: 139755-83-2 Compound CID: 135398744Formula: C22H30N6O4S Molecular Weight: 474.58IUPAC Name: 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-oneSMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)CInChIKey: BNRNXUUZRGQAQC-UHFFFAOYSA-NInChI: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)Synonyms: SMR004703325 | Sildenafil- Bio-X | DTXCID003579 | G04BE03 | HSDB 7305 | Spectrum3_001892 | UK-92480 | sildenafilum | ...
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Fluoxetine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2B receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Channel blocker of CaCC;Gating inhibitor of K ir3.2;Gating inhibitor of K v3.1;Inhibitor of Plasma membrane monoamine transporter;InCas#: 54910-89-3Formula: C17H18F3NO Molecular Weight: 309.33IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amineSMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)FInChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-NInChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
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Erlotinib, Inhibitor of epidermal growth factor receptor;Inhibitor of OATP2B1Cas#: 183321-74-6 Compound CID: 176870Formula: C22H23N3O4 Molecular Weight: 393.44IUPAC Name: N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amineSMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOCInChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-NInChI: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)Synonyms: R 1415 | Kinome_3317 | n-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-4-quinazolinamine monohydrochloride | Tox21_30121...
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Irinotecan, Inhibitor of DNA topoisomerase ICas#: 97682-44-5 Compound CID: 60838Formula: C33H38N4O6 Molecular Weight: 586.68IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylateSMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-NInChI: InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1Synonyms: MFCD00866307 | AB00698464-10 | D08086 | (+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate | (...
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Raloxifene, Agonist of Estrogen receptor-α;Antagonist of Estrogen receptor-α;Antagonist of Estrogen receptor-β;Agonist of GPERCas#: 84449-90-1 Compound CID: 5035Formula: C28H27NO4S Molecular Weight: 473.58IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanoneSMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OInChIKey: GZUITABIAKMVPG-UHFFFAOYSA-NInChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2Synonyms: cid_11071264 | CS-0007764 | Keoxifene; LY 139481; | Lopac0_001051 | CAS-84449-90-1 | GTPL2820 | NCGC00015889-04 | NCG...
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Alfuzosin, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptorCas#: 81403-80-7 Compound CID: 2092Formula: C19H27N5O4 Molecular Weight: 389.45IUPAC Name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamideSMILES: CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OCInChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-NInChI: InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)Synonyms: Alfusosine | ALFUZOSIN [WHO-DD] | CCG-100859 | D07124 | SPECTRUM1505263 | ALFUZOSIN [VANDF] | BSPBio_000323 | MLS0014...
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Pazopanib, Inhibitor of colony stimulating factor 1 receptor;Inhibitor of fibroblast growth factor receptor 1;Inhibitor of fms related receptor tyrosine kinase 1;Inhibitor of fms related receptor tyrosine kinase 4;Inhibitor of kinase insert domain receptor;InhibitorCas#: 444731-52-6 Compound CID: 10113978Formula: C21H23N7O2S Molecular Weight: 437.53IUPAC Name: 5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamideSMILES: CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)NInChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-NInChI: InChI=1S/C21H23N7O2S/c1-13-5-6-15(11-19(13)31(22,29)30)24-21-23-10-9-20(25-21)27(3)16-7-8-17-14(2)28(4)26-18(17)12-16/h5-12H,1-4H3,(H2,22,29,30)(H,23,24,25)Synonyms: 5-[[4-[(2,3-Dimethyl-2H-indazol-6-yl)(methyl)amino]-pyrimidin-2-yl]amino]-2-methyl-benzenesulfonamide | 5-[[4-[(2,3-d...
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Raloxifene, Agonist of Estrogen receptor-α;Antagonist of Estrogen receptor-α;Antagonist of Estrogen receptor-β;Agonist of GPERCas#: 84449-90-1 Compound CID: 5035Formula: C28H27NO4S Molecular Weight: 473.58IUPAC Name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanoneSMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)OInChIKey: GZUITABIAKMVPG-UHFFFAOYSA-NInChI: InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2Synonyms: raloxifene|84449-90-1|Keoxifene|Raloxifenum|Raloxifeno|Raloxifenum [Latin]|Raloxifeno [Spanish]|Pharoxifene|Raloxiphe...
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Rasagiline, Inhibitor of Monoamine oxidase BCas#: 136236-51-6 Compound CID: 3052776Formula: C12H13N Molecular Weight: 171.24IUPAC Name: (1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-amineSMILES: C#CCNC1CCC2=CC=CC=C12InChIKey: RUOKEQAAGRXIBM-GFCCVEGCSA-NInChI: InChI=1S/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/t12-/m1/s1Synonyms: rasagiline|136236-51-6|(R)-N-(2-Propynyl)-2,3-dihydroinden-1-amine|Azilect|(R)-N-2-Propynyl-1-indanamine|(1R)-N-(prop...
