Approved Ligands
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Lofepramine, Inhibitor of NET;Inhibitor of SERTCas#: 23047-25-8 Compound CID: 3947Formula: C26H27ClN2O Molecular Weight: 418.97IUPAC Name: 1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanoneSMILES: CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)ClInChIKey: SAPNXPWPAUFAJU-UHFFFAOYSA-NInChI: InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3Synonyms: 1-(4-chlorophenyl)-2-{[3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)propyl]methylamino}ethanone | Gamanil | HMS3413F21...
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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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Safinamide, Monoamine oxidase B inhibitorCas#: 133865-89-1 Compound CID: 131682Formula: C17H19FN2O2 Molecular Weight: 302.34IUPAC Name: (2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamideSMILES: CC(C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)FInChIKey: NEMGRZFTLSKBAP-LBPRGKRZSA-NInChI: InChI=1S/C17H19FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-9,12,20H,10-11H2,1H3,(H2,19,21)/t12-/m0/s1Synonyms: DTXCID701436700 | CHEBI:134718 | D10158 | (S)-2[4-(3-fluorobenzyloxy)benzylamino] propanamide | BDBM50078694 | Q22115...
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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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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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Imatinib (STI571), Inhibitor of ABL proto-oncogene 1; non-receptor tyrosine kinase;Inhibitor of discoidin domain receptor tyrosine kinase 1;Inhibitor of discoidin domain receptor tyrosine kinase 2Cas#: 152459-95-5 Compound CID: 5291Formula: C29H31N7O Molecular Weight: 493.6IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamideSMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5InChIKey: KTUFNOKKBVMGRW-UHFFFAOYSA-NInChI: InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)Synonyms: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide | CGP-57148 | ...
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Chlorpromazine, D2-like dopamine receptor antagonistCas#: 50-53-3 Compound CID: 2726Formula: C17H19ClN2S Molecular Weight: 318.9IUPAC Name: 3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amineSMILES: CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)ClInChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-NInChI: InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3Synonyms: Ampliactil | chlorpromazine | Clorpromazina | Chlordelazin | HL 5746 | NSC-226514 | Cromedazine | Fraction AB | 2-chl...
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Paroxetine, Serotonin transporter inhibitorCas#: 61869-08-7 Compound CID: 43815Formula: C19H20FNO3 Molecular Weight: 329.37IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidineSMILES: C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-NInChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1Synonyms: (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine | AB00514724 | BRL-29060 | DB00715 | (-)-tra...
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Dapoxetine, Serotonin transporter inhibitorCas#: 119356-77-3 Compound CID: 71353Formula: C21H23NO Molecular Weight: 305.40IUPAC Name: (1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amineSMILES: CN(C)C(CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3InChIKey: USRHYDPUVLEVMC-FQEVSTJZSA-NInChI: InChI=1S/C21H23NO/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21/h3-14,20H,15-16H2,1-2H3/t20-/m0/s1Synonyms: Conadil | Benzenemethanamine, N,N-dimethyl-alpha-[2-(1-naphthalenyloxy)ethyl]-, (alphaS)- | Dapoxetine (Free Base) | ...
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Aripiprazole, Serotonin 2a (5-HT2a) receptor antagonistCas#: 129722-12-9 Compound CID: 60795Formula: C23H27Cl2N3O2 Molecular Weight: 448.39IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-oneSMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)ClInChIKey: CEUORZQYGODEFX-UHFFFAOYSA-NInChI: InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)Synonyms: 7-[4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydrocarbostyril | Aripiprazole [USAN:INN:BAN] | Aripiprazol...
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Ethinyl Estradiol, Estrogen receptor alpha agonistCas#: 57-63-6 Compound CID: 5991Formula: C20H24O2 Molecular Weight: 296.4IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diolSMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OInChIKey: BFPYWIDHMRZLRN-SLHNCBLASA-NInChI: InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1Synonyms: Ethinylestradiol (Standard) | Ethynyloestradiol | Estigyn | 17-Ethinylestradiol | CHEBI:4903 | Ethinyl Estradiol [USP...
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Fluphenazine, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of D 1 receptor;Antagonist of D 2 receptor;Antagonist of D 5 receptor;Antagonist of H 1 receptorCas#: 69-23-8 Compound CID: 3372Formula: C22H26F3N3OS Molecular Weight: 437.53IUPAC Name: 2-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperazin-1-yl]ethanolSMILES: C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCOInChIKey: PLDUPXSUYLZYBN-UHFFFAOYSA-NInChI: InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2Synonyms: Siqualine | 1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]- | BDBM78433 | KBio2_007522 | SP...
