Approved Ligands

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  1. Docetaxel, Inhibitor of tubulin beta class I
    Cas#: 114977-28-5        Compound CID:  148124
    Formula:  C43H53NO14        Molecular Weight: 807.88
    IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
    InChIKey: ZDZOTLJHXYCWBA-VCVYQWHSSA-N
    InChI: InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
    Synonyms: Docetaxel [INN] | D07866 | NSC 759850 | CS-0214895 | Lead di(acetate) | NCGC00242509-01 | DOCETAXEL MYLAN | Ethanol, ...
  2. Vinblastine, Inhibitor of tubulin beta class I
    Cas#: 865-21-4        Compound CID:  13342
    Formula:  C46H58N4O9        Molecular Weight: 810.97
    IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
    SMILES: CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
    InChIKey: JXLYSJRDGCGARV-CFWMRBGOSA-N
    InChI: InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1
    Synonyms: HY-17418 | Vinblastinum [INN-Latin] | VINCRISTINE SULFATE IMPURITY H [EP IMPURITY] | cid_5388983 | methyl (1R,9R,10S,...
  3. Colchicine, Inhibitor of bromodomain containing 4;Antagonist of glycine receptor α1 subunit;Antagonist of glycine receptor α2 subunit;Agonist of TAS2R46;Agonist of TAS2R4;Inhibitor of tubulin beta class I
    Cas#: 64-86-8        Compound CID:  6167
    Formula:  C22H25NO6        Molecular Weight: 399.44
    IUPAC Name: N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
    SMILES: CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
    InChIKey: IAKHMKGGTNLKSZ-INIZCTEOSA-N
    InChI: InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1
    Synonyms: Colchicin | Condylon | Kolkicin | 7-alpha-H-Colchicine | 7alphaH-Colchicine | spindle poison | CCRIS 691 | Mitigare |...
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