Approved Ligands
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Entacapone, Catechol O-methyltransferase inhibitorCas#: 130929-57-6 Compound CID: 5281081Formula: C14H15N3O5 Molecular Weight: 305.29IUPAC Name: (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamideSMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#NInChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-NInChI: InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+Synonyms: (2E)-2-Cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-propenamide | 2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitro...
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Valbenazine, Synaptic vesicular amine transporter inhibitorCas#: 1025504-45-3 Compound CID: 24795069Formula: C24H38N2O4 Molecular Weight: 418.57IUPAC Name: [(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl] (2S)-2-amino-3-methylbutanoateSMILES: CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1OC(=O)C(C(C)C)N)OC)OCInChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-NInChI: InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1Synonyms: (2R,3R,11bR)-3-isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl L-valinate | Mt-5199 ...
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Reserpine, Synaptic vesicular amine transporter inhibitorCas#: 50-55-5 Compound CID: 5770Formula: C33H40N2O9 Molecular Weight: 608.68IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylateSMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OCInChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-NInChI: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1Synonyms: Carditivo | Eberpine | Rautrin | Reserp | Reserpil | Benazyl | Diurese-R | Eskaserp | Gilucard | Hydroserp | Reserpam...
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Tetrabenazine, Inhibitor of Vesicular monoamine transporter 1;Inhibitor of Vesicular monoamine transporter 2Cas#: 58-46-8 Compound CID: 6018Formula: C19H27NO3 Molecular Weight: 317.42IUPAC Name: 9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-oneSMILES: CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OCInChIKey: MKJIEFSOBYUXJB-UHFFFAOYSA-NInChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3Synonyms: TETRABENAZINE|58-46-8|718635-93-9|Nitoman|Rubigen|Tetrabenzaine|Tetrabenzine|Tetrabenazine Racemate|Tetrabenazinum|te...
