Approved Ligands
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Atropine, Muscarinic acetylcholine receptor M2 antagonistCas#: 51-55-8 Compound CID: 174174Formula: C17H23NO3 Molecular Weight: 289.37IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoateSMILES: CN1C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3InChIKey: RKUNBYITZUJHSG-PJPHBNEVSA-NInChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?Synonyms: (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate | alpha-(Hydroxymethyl)benzeneacetic a...
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Biperiden, Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptorCas#: 514-65-8 Compound CID: 2381Formula: C21H29NO Molecular Weight: 311.47IUPAC Name: 1-(2-bicyclo[2.2.1]hept-5-enyl)-1-phenyl-3-piperidin-1-ylpropan-1-olSMILES: C1CCN(CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)OInChIKey: YSXKPIUOCJLQIE-UHFFFAOYSA-NInChI: InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2Synonyms: alpha-(Bicyclo(2.2.1)hept-5-en-2-yl)-alpha-phenyl-1-piperidino propanol | Beperiden | BIPERIDEN [HSDB] | HY-13204A | ...
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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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Oxybutynin, Muscarinic acetylcholine receptor M3 antagonistCas#: 5633-20-5 Compound CID: 4634Formula: C22H31NO3 Molecular Weight: 357.49IUPAC Name: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetateSMILES: CCN(CC)CC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)OInChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-NInChI: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3Synonyms: (R)-4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate | Benzeneacetic acid, a-cyclohexyl-a-hydroxy-,4...
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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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alpha-methyl-L-tyrosine, Tyrosine 3-hydroxylase inhibitorCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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(-)-Scopolamine hydrobromide, Antagonist of M 1 receptor;Antagonist of M 2 receptor;Antagonist of M 3 receptor;Antagonist of M 4 receptor;Antagonist of M 5 receptorCas#: 114-49-8 Compound CID: 6603108Formula: C17H21NO4.HBr Molecular Weight: 384.26IUPAC Name: [(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromideSMILES: CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.BrInChIKey: WTGQALLALWYDJH-WYHSTMEOSA-NInChI: InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+;/m1./s1Synonyms: (-)-Hyoscine hydrobromide | CAS-114-49-8 | HY-N0296A | HYOSCINE HYDROBROMIDE [WHO-DD] | NSC8847 | R3K67DRL3J | WTGQAL...
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Pilocarpine, Muscarinic acetylcholine receptor M3 agonistCas#: 92-13-7 Compound CID: 5910Formula: C11H16N2O2 Molecular Weight: 208.26IUPAC Name: (3S,4R)-3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-oneSMILES: CCC1C(COC1=O)CC2=CN=CN2CInChIKey: QCHFTSOMWOSFHM-WPRPVWTQSA-NInChI: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1Synonyms: KBioSS_001587 | SCHEMBL15146 | (3S-cis)-3-Ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-2(3H)-furanone | (3S-cis...
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α-Methyl-L-tyrosineCas#: 672-87-7 Compound CID: 441350Formula: C10H13NO3 Molecular Weight: 195.22IUPAC Name: (2S)-2-amino-3-(4-hydroxyphenyl)-2-methylpropanoic acidSMILES: CC(CC1=CC=C(C=C1)O)(C(=O)O)NInChIKey: NHTGHBARYWONDQ-JTQLQIEISA-NInChI: InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1Synonyms: DTXCID203315 | Metirosina [INN-Spanish] | Metirosinum | Metyrosine [USAN] | MFCD00064201 | NCGC00094144-03 | s8033 | ...
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Amitriptyline, Antagonist of 5-HT 2A receptor;Antagonist of 5-HT 2C receptor;Antagonist of 5-HT 6 receptor;Antagonist of 5-HT 7 receptor;Antagonist of H 1 receptor;Channel blocker of K ir3.2;Channel blocker of K ir3.4;Antagonist of LPA 1 receptor;Antagonist of M 1 recepCas#: 50-48-6 Compound CID: 2160Formula: C20H23N Molecular Weight: 277.41IUPAC Name: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amineSMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31InChIKey: KRMDCWKBEZIMAB-UHFFFAOYSA-NInChI: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3Synonyms: Redomex | Triptisol | Damilen | Lantron | Amitriptilina | amitriptyline | Amitryptiline | Triptanol | Elavil | Serote...
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CH5424802, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine kinaseCas#: 1256580-46-7 Compound CID: 49806720Formula: C30H34N4O2 Molecular Weight: 482.62IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrileSMILES: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)CInChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-NInChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3Synonyms: Alectinib|1256580-46-7|CH5424802|AF-802|CH 5424802|AF802|RO5424802|UNII-LIJ4CT1Z3Y|Alectinib (CH5424802)|LIJ4CT1Z3Y|C...
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CH5424802, Inhibitor of ALK receptor tyrosine kinase;Inhibitor of MET proto-oncogene; receptor tyrosine kinaseCas#: 1256580-46-7 Compound CID: 49806720Formula: C30H34N4O2 Molecular Weight: 482.62IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrileSMILES: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)CInChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-NInChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3Synonyms: AF 802 | SR-01000389722-2 | 9-ETHYL-6,6-DIMETHYL-8-[4-(MORPHOLIN-4-YL)PIPERIDIN-1-YL]-11-OXO-5H,6H,11H-BENZO[B]CARBAZ...
