Approved Ligands

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  1. 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;Inhibitor
    Cas#: 444731-52-6        Compound CID:  10113978
    Formula:  C21H23N7O2S        Molecular Weight: 437.53
    IUPAC Name: 5-[[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
    SMILES: CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N
    InChIKey: CUIHSIWYWATEQL-UHFFFAOYSA-N
    InChI: 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...
  2. 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;In
    Cas#: 54910-89-3       
    Formula:  C17H18F3NO        Molecular Weight: 309.33
    IUPAC Name: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
    SMILES: CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
    InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
    InChI: 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,11-12H2,1H3
    Synonyms: (±)-N-Methyl-γ-[4-(trifluoromethyl)phenoxy]benzenepropanamine | N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propy...
  3. Irinotecan, Inhibitor of DNA topoisomerase I
    Cas#: 97682-44-5        Compound CID:  60838
    Formula:  C33H38N4O6        Molecular Weight: 586.68
    IUPAC 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-carboxylate
    SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7
    InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
    InChI: 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/s1
    Synonyms: MFCD00866307 | AB00698464-10 | D08086 | (+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate | (...
  4. Alfuzosin, Antagonist of α 1A-adrenoceptor;Antagonist of α 1B-adrenoceptor;Antagonist of α 1D-adrenoceptor
    Cas#: 81403-80-7        Compound CID:  2092
    Formula:  C19H27N5O4        Molecular Weight: 389.45
    IUPAC Name: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide
    SMILES: CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
    InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
    InChI: 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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