Compile Data Set for Download or QSAR

Found 180 hits with Last Name = 'dick' and Initial = 'ca'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224551 (CHEMBL400572 | difluoro(4-(2-oxo-1,2-diphenylethyl...) Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C21H17F2O4P/c22-21(23,28(25,26)27)18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)20(24)17-9-5-2-6-10-17/h1-14,19H,(H2,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224541 (2-(4-(benzyloxy)-3-(2-(2-(4-chlorophenyl)-4-methyl...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:23.26| Show InChI InChI=1S/C28H23ClF3NO5S/c1-17-24(39-25(33-17)19-7-10-21(29)11-8-19)13-14-37-23-15-20(27(36,26(34)35)28(30,31)32)9-12-22(23)38-16-18-5-3-2-4-6-18/h2-12,15,36H,13-14,16H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B in a cell-free assay				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224541 (2-(4-(benzyloxy)-3-(2-(2-(4-chlorophenyl)-4-methyl...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:23.26| Show InChI InChI=1S/C28H23ClF3NO5S/c1-17-24(39-25(33-17)19-7-10-21(29)11-8-19)13-14-37-23-15-20(27(36,26(34)35)28(30,31)32)9-12-22(23)38-16-18-5-3-2-4-6-18/h2-12,15,36H,13-14,16H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224537 (2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:24.27| Show InChI InChI=1S/C29H25ClF3NO5S/c1-18-25(40-26(34-18)20-7-10-22(30)11-8-20)14-16-39-24-17-21(28(37,27(35)36)29(31,32)33)9-12-23(24)38-15-13-19-5-3-2-4-6-19/h2-12,17,37H,13-16H2,1H3,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224546 (2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES CCCCCOc1ccc(cc1OCCc1sc(nc1C)-c1ccc(Cl)cc1)C(O)(C(O)=O)C(F)(F)F |w:28.31| Show InChI InChI=1S/C26H27ClF3NO5S/c1-3-4-5-13-35-20-11-8-18(25(34,24(32)33)26(28,29)30)15-21(20)36-14-12-22-16(2)31-23(37-22)17-6-9-19(27)10-7-17/h6-11,15,34H,3-5,12-14H2,1-2H3,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224549 (2-(4-(4-methoxybenzyloxy)-3-(2-(2-(4-chlorophenyl)...) Show SMILES COc1ccc(COc2ccc(cc2OCCc2sc(nc2C)-c2ccc(Cl)cc2)C(O)(C(O)=O)C(F)(F)F)cc1 |w:30.33| Show InChI InChI=1S/C29H25ClF3NO6S/c1-17-25(41-26(34-17)19-5-8-21(30)9-6-19)13-14-39-24-15-20(28(37,27(35)36)29(31,32)33)7-12-23(24)40-16-18-3-10-22(38-2)11-4-18/h3-12,15,37H,13-14,16H2,1-2H3,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224543 (2-(4-(4-fluorobenzyloxy)-3-(2-(2-(4-chlorophenyl)-...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccc(F)cc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:24.27| Show InChI InChI=1S/C28H22ClF4NO5S/c1-16-24(40-25(34-16)18-4-7-20(29)8-5-18)12-13-38-23-14-19(27(37,26(35)36)28(31,32)33)6-11-22(23)39-15-17-2-9-21(30)10-3-17/h2-11,14,37H,12-13,15H2,1H3,(H,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224536 (2-(1-benzyl-5-(2-(2-(4-chlorophenyl)-4-methylthiaz...) Show SMILES Cc1nc(sc1CCOc1ccc2n(Cc3ccccc3)cc(c2c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:25.29| Show InChI InChI=1S/C30H24ClF3N2O4S/c1-18-26(41-27(35-18)20-7-9-21(31)10-8-20)13-14-40-22-11-12-25-23(15-22)24(29(39,28(37)38)30(32,33)34)17-36(25)16-19-5-3-2-4-6-19/h2-12,15,17,39H,13-14,16H2,1H3,(H,37,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224548 (2-(5-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES Cc1nc(sc1CCOc1ccc2n(COCC[Si](C)(C)C)cc(c2c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:26.29| Show InChI InChI=1S/C29H32ClF3N2O5SSi/c1-18-25(41-26(34-18)19-5-7-20(30)8-6-19)11-12-40-21-9-10-24-22(15-21)23(28(38,27(36)37)29(31,32)33)16-35(24)17-39-13-14-42(2,3)4/h5-10,15-16,38H,11-14,17H2,1-4H3,(H,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224542 (2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccncc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:23.26| Show InChI InChI=1S/C27H22ClF3N2O5S/c1-16-23(39-24(33-16)18-2-5-20(28)6-3-18)10-13-37-22-14-19(26(36,25(34)35)27(29,30)31)4-7-21(22)38-15-17-8-11-32-12-9-17/h2-9,11-12,14,36H,10,13,15H2,1H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224545 (2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES Cc1nc(sc1CCOc1cccc(c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:15.17| Show InChI InChI=1S/C21H17ClF3NO4S/c1-12-17(31-18(26-12)13-5-7-15(22)8-6-13)9-10-30-16-4-2-3-14(11-16)20(29,19(27)28)21(23,24)25/h2-8,11,29H,9-10H2,1H3,(H,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224550 (2-(5-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES COCn1cc(c2cc(OCCc3sc(nc3C)-c3ccc(Cl)cc3)ccc12)C(O)(C(O)=O)C(F)(F)F |w:28.32| Show InChI InChI=1S/C25H22ClF3N2O5S/c1-14-21(37-22(30-14)15-3-5-16(26)6-4-15)9-10-36-17-7-8-20-18(11-17)19(12-31(20)13-35-2)24(34,23(32)33)25(27,28)29/h3-8,11-12,34H,9-10,13H2,1-2H3,(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224547 (2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1O)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:16.18| Show InChI InChI=1S/C21H17ClF3NO5S/c1-11-17(32-18(26-11)12-2-5-14(22)6-3-12)8-9-31-16-10-13(4-7-15(16)27)20(30,19(28)29)21(23,24)25/h2-7,10,27,30H,8-9H2,1H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.05E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM13990 (5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...) Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	1.10E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224540 (3,3,3-trifluoro-2-hydroxy-2-(5-(2-(3-hydroxy-2-(me...) Show SMILES COC(=O)c1c(O)cccc1OCCOc1ccc2n(COCC[Si](C)(C)C)cc(c2c1)C(O)(C(O)=O)C(F)(F)F |w:32.35| Show InChI InChI=1S/C27H32F3NO9Si/c1-37-24(33)23-21(32)6-5-7-22(23)40-11-10-39-17-8-9-20-18(14-17)19(26(36,25(34)35)27(28,29)30)15-31(20)16-38-12-13-41(2,3)4/h5-9,14-15,32,36H,10-13,16H2,1-4H3,(H,34,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.23E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224538 (2-(7-(benzyloxy)-1-(methoxymethyl)-1H-indol-3-yl)-...) Show SMILES COCn1cc(c2cccc(OCc3ccccc3)c12)C(O)(C(O)=O)C(F)(F)F |w:20.23| Show InChI InChI=1S/C20H18F3NO5/c1-28-12-24-10-15(19(27,18(25)26)20(21,22)23)14-8-5-9-16(17(14)24)29-11-13-6-3-2-4-7-13/h2-10,27H,11-12H2,1H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.76E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224539 (2-(6-(benzyloxy)-1-(methoxymethyl)-1H-indol-3-yl)-...) Show SMILES COCn1cc(c2ccc(OCc3ccccc3)cc12)C(O)(C(O)=O)C(F)(F)F |w:20.23| Show InChI InChI=1S/C20H18F3NO5/c1-28-12-24-10-16(19(27,18(25)26)20(21,22)23)15-8-7-14(9-17(15)24)29-11-13-5-3-2-4-6-13/h2-10,27H,11-12H2,1H3,(H,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.82E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 (Homo sapiens (Human))	BDBM50224544 (2-(4-(carboxymethoxy)-3-(2-(2-(4-chlorophenyl)-4-m...) Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCC(O)=O)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1 |w:20.22| Show InChI InChI=1S/C23H19ClF3NO7S/c1-12-18(36-20(28-12)13-2-5-15(24)6-3-13)8-9-34-17-10-14(4-7-16(17)35-11-19(29)30)22(33,21(31)32)23(25,26)27/h2-7,10,33H,8-9,11H2,1H3,(H,29,30)(H,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Heriot-Watt University Curated by ChEMBL					Assay Description Inhibition of PTP1B expressed in Sf9 cells				Bioorg Med Chem Lett 17: 6579-83 (2007) Article DOI: 10.1016/j.bmcl.2007.09.069 BindingDB Entry DOI: 10.7270/Q2W37W1K
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210939 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenyl...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;5.09,-.77,;3.95,-1.8,;2.48,-1.33,;2.16,.18,;3.31,1.21,;4.77,.73,)| Show InChI InChI=1S/C23H25N3O2/c24-23(28)20-13-10-18(15-21(20)25-17-8-11-19(27)12-9-17)26-14-4-7-22(26)16-5-2-1-3-6-16/h1-7,10,13-15,17,19,25,27H,8-9,11-12H2,(H2,24,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210940 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(o-tol...) Show SMILES Cc1ccccc1-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(4.27,-3.31,;3.95,-1.8,;2.48,-1.33,;2.16,.18,;3.31,1.21,;4.77,.73,;5.09,-.77,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C24H27N3O2/c1-16-5-2-3-6-20(16)23-7-4-14-27(23)18-10-13-21(24(25)29)22(15-18)26-17-8-11-19(28)12-9-17/h2-7,10,13-15,17,19,26,28H,8-9,11-12H2,1H3,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210941 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(m-tol...) Show SMILES Cc1cccc(c1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(2.99,2.71,;3.31,1.21,;2.16,.18,;2.48,-1.33,;3.95,-1.8,;5.09,-.77,;4.77,.73,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C24H27N3O2/c1-16-4-2-5-17(14-16)23-6-3-13-27(23)19-9-12-21(24(25)29)22(15-19)26-18-7-10-20(28)11-8-18/h2-6,9,12-15,18,20,26,28H,7-8,10-11H2,1H3,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210942 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(p-tol...) Show SMILES Cc1ccc(cc1)-c1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(.7,.65,;2.16,.18,;2.48,-1.33,;3.95,-1.8,;5.09,-.77,;4.77,.73,;3.31,1.21,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C24H27N3O2/c1-16-4-6-17(7-5-16)23-3-2-14-27(23)19-10-13-21(24(25)29)22(15-19)26-18-8-11-20(28)12-9-18/h2-7,10,13-15,18,20,26,28H,8-9,11-12H2,1H3,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210943 (4-(2-(2-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccc1Cl |(2.67,4.62,;1.33,3.85,;,4.62,;1.33,2.31,;,1.54,;;1.33,-.77,;2.67,,;2.67,1.54,;4,2.31,;5.33,1.54,;6.67,2.31,;8,1.54,;8,,;9.34,-.77,;6.67,-.77,;5.33,,;1.33,-2.31,;2.58,-3.22,;2.1,-4.68,;.56,-4.68,;.09,-3.22,;-1.38,-2.74,;-1.7,-1.23,;-3.16,-.76,;-4.31,-1.79,;-3.99,-3.29,;-2.52,-3.77,;-2.2,-5.28,)| Show InChI InChI=1S/C23H24ClN3O2/c24-20-5-2-1-4-18(20)22-6-3-13-27(22)16-9-12-19(23(25)29)21(14-16)26-15-7-10-17(28)11-8-15/h1-6,9,12-15,17,26,28H,7-8,10-11H2,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210944 (4-(2-(3-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccc(Cl)c1 |(,4.62,;1.33,3.85,;2.67,4.62,;1.33,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,2.31,;1.33,-2.31,;.09,-3.22,;.56,-4.68,;2.1,-4.68,;2.58,-3.22,;4.04,-2.74,;5.19,-3.77,;6.65,-3.29,;6.97,-1.79,;5.83,-.76,;6.15,.75,;4.36,-1.23,)| Show InChI InChI=1S/C23H24ClN3O2/c24-16-4-1-3-15(13-16)22-5-2-12-27(22)18-8-11-20(23(25)29)21(14-18)26-17-6-9-19(28)10-7-17/h1-5,8,11-14,17,19,26,28H,6-7,9-10H2,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210945 (4-(2-(4-chlorophenyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccc(Cl)cc1 |(,4.62,;1.33,3.85,;2.67,4.62,;1.33,2.31,;2.67,1.54,;2.67,,;1.33,-.77,;;,1.54,;-1.33,2.31,;-2.67,1.54,;-2.67,,;-4,-.77,;-5.33,,;-6.67,-.77,;-5.33,1.54,;-4,2.31,;1.33,-2.31,;.09,-3.22,;.56,-4.68,;2.1,-4.68,;2.58,-3.22,;4.04,-2.74,;4.36,-1.23,;5.83,-.76,;6.97,-1.79,;8.44,-1.31,;6.65,-3.29,;5.19,-3.77,)| Show InChI InChI=1S/C23H24ClN3O2/c24-16-5-3-15(4-6-16)22-2-1-13-27(22)18-9-12-20(23(25)29)21(14-18)26-17-7-10-19(28)11-8-17/h1-6,9,12-14,17,19,26,28H,7-8,10-11H2,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210946 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccccn1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;5.09,-.77,;4.77,.73,;3.31,1.21,;2.16,.18,;2.48,-1.33,;3.95,-1.8,)| Show InChI InChI=1S/C22H24N4O2/c23-22(28)18-11-8-16(14-20(18)25-15-6-9-17(27)10-7-15)26-13-3-5-21(26)19-4-1-2-12-24-19/h1-5,8,11-15,17,25,27H,6-7,9-10H2,(H2,23,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210947 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1cccnc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;5.09,-.77,;4.77,.73,;3.31,1.21,;2.16,.18,;2.48,-1.33,;3.95,-1.8,)| Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-10-7-17(13-20(19)25-16-5-8-18(27)9-6-16)26-12-2-4-21(26)15-3-1-11-24-14-15/h1-4,7,10-14,16,18,25,27H,5-6,8-9H2,(H2,23,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210948 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1-c1ccncc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;5.09,-.77,;4.77,.73,;3.31,1.21,;2.16,.18,;2.48,-1.33,;3.95,-1.8,)| Show InChI InChI=1S/C22H24N4O2/c23-22(28)19-8-5-17(14-20(19)25-16-3-6-18(27)7-4-16)26-13-1-2-21(26)15-9-11-24-12-10-15/h1-2,5,8-14,16,18,25,27H,3-4,6-7H2,(H2,23,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210949 (4-(2-benzyl-1H-pyrrol-1-yl)-2-(((1r,4r)-4-hydroxyc...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;8.48,-6.42,;7.34,-5.39,)| Show InChI InChI=1S/C24H27N3O2/c25-24(29)22-13-10-20(16-23(22)26-18-8-11-21(28)12-9-18)27-14-4-7-19(27)15-17-5-2-1-3-6-17/h1-7,10,13-14,16,18,21,26,28H,8-9,11-12,15H2,(H2,25,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210950 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-phenet...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1CCc1ccccc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;10.51,-.77,;11.66,-1.8,;13.12,-1.33,;13.44,.18,;14.91,.65,;16.05,-.38,;15.73,-1.88,;14.27,-2.36,)| Show InChI InChI=1S/C25H29N3O2/c26-25(30)23-15-12-21(17-24(23)27-19-9-13-22(29)14-10-19)28-16-4-7-20(28)11-8-18-5-2-1-3-6-18/h1-7,12,15-17,19,22,27,29H,8-11,13-14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210951 (4-(2-(2-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Cl |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;9.12,-3.41,;9.44,-1.9,)| Show InChI InChI=1S/C24H26ClN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210952 (4-(2-(3-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(Cl)c1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;11.73,-3.96,;9.12,-3.41,)| Show InChI InChI=1S/C24H26ClN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210953 (4-(2-(4-chlorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(Cl)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)| Show InChI InChI=1S/C24H26ClN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210954 (4-(2-(2-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1F |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;9.12,-3.41,;9.44,-1.9,)| Show InChI InChI=1S/C24H26FN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210955 (4-(2-(3-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(F)c1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;11.73,-3.96,;9.12,-3.41,)| Show InChI InChI=1S/C24H26FN3O2/c25-17-4-1-3-16(13-17)14-19-5-2-12-28(19)20-8-11-22(24(26)30)23(15-20)27-18-6-9-21(29)10-7-18/h1-5,8,11-13,15,18,21,27,29H,6-7,9-10,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210956 (4-(2-(4-fluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(F)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)| Show InChI InChI=1S/C24H26FN3O2/c25-17-5-3-16(4-6-17)14-19-2-1-13-28(19)20-9-12-22(24(26)30)23(15-20)27-18-7-10-21(29)11-8-18/h1-6,9,12-13,15,18,21,27,29H,7-8,10-11,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210957 (4-(2-(2-bromobenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)-4...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1Br |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;9.12,-3.41,;9.44,-1.9,)| Show InChI InChI=1S/C24H26BrN3O2/c25-22-6-2-1-4-16(22)14-18-5-3-13-28(18)19-9-12-21(24(26)30)23(15-19)27-17-7-10-20(29)11-8-17/h1-6,9,12-13,15,17,20,27,29H,7-8,10-11,14H2,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210958 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...) Show SMILES Cc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(13.44,.18,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,;11.66,-1.8,;10.51,-.77,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C25H29N3O2/c1-17-5-2-3-6-18(17)15-20-7-4-14-28(20)21-10-13-23(25(26)30)24(16-21)27-19-8-11-22(29)12-9-19/h2-7,10,13-14,16,19,22,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210959 (4-(2-(2-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccc1O |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;9.12,-3.41,;9.44,-1.9,)| Show InChI InChI=1S/C24H27N3O3/c25-24(30)21-12-9-19(15-22(21)26-17-7-10-20(28)11-8-17)27-13-3-5-18(27)14-16-4-1-2-6-23(16)29/h1-6,9,12-13,15,17,20,26,28-29H,7-8,10-11,14H2,(H2,25,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210960 (4-(2-(3-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccc(O)c1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;7.34,-5.39,;8.48,-6.42,;9.95,-5.95,;10.27,-4.44,;11.73,-3.96,;9.12,-3.41,)| Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-11-8-19(15-23(22)26-17-6-9-20(28)10-7-17)27-12-2-4-18(27)13-16-3-1-5-21(29)14-16/h1-5,8,11-12,14-15,17,20,26,28-29H,6-7,9-10,13H2,(H2,25,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210961 (4-(2-(4-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(O)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)| Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-12-7-19(15-23(22)26-17-5-10-21(29)11-6-17)27-13-1-2-18(27)14-16-3-8-20(28)9-4-16/h1-4,7-9,12-13,15,17,21,26,28-29H,5-6,10-11,14H2,(H2,25,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210962 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...) Show SMILES COc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(14.91,.65,;13.44,.18,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,;11.66,-1.8,;10.51,-.77,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C25H29N3O3/c1-31-24-7-3-2-5-17(24)15-19-6-4-14-28(19)20-10-13-22(25(26)30)23(16-20)27-18-8-11-21(29)12-9-18/h2-7,10,13-14,16,18,21,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM490826 (US10975030, Compound 8n) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1c(F)cccc1F |(16.05,-.38,;14.91,.65,;15.23,2.16,;13.44,.18,;12.3,1.21,;10.83,.73,;10.51,-.77,;11.66,-1.8,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;15.09,-4.9,;14.77,-6.4,;13.31,-6.88,;12.99,-8.38,;12.16,-5.85,;12.48,-4.34,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;5.14,4.28,;3.8,3.51,;3.8,1.97,;5.14,1.2,;5.14,-.34,)| Show InChI InChI=1S/C24H25F2N3O2/c25-21-4-1-5-22(26)20(21)13-16-3-2-12-29(16)17-8-11-19(24(27)31)23(14-17)28-15-6-9-18(30)10-7-15/h1-5,8,11-12,14-15,18,28,30H,6-7,9-10,13H2,(H2,27,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210964 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccn1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;10.51,-.77,;11.66,-1.8,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,)| Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-11-8-19(15-22(21)26-16-6-9-20(28)10-7-16)27-13-3-5-18(27)14-17-4-1-2-12-25-17/h1-5,8,11-13,15-16,20,26,28H,6-7,9-10,14H2,(H2,24,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210965 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1cccnc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;10.51,-.77,;11.66,-1.8,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,)| Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-10-7-19(14-22(21)26-17-5-8-20(28)9-6-17)27-12-2-4-18(27)13-16-3-1-11-25-15-16/h1-4,7,10-12,14-15,17,20,26,28H,5-6,8-9,13H2,(H2,24,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM210966 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccncc1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;10.51,-.77,;11.66,-1.8,;11.34,-3.31,;12.48,-4.34,;13.95,-3.87,;14.27,-2.36,;13.12,-1.33,)| Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-8-5-19(15-22(21)26-17-3-6-20(28)7-4-17)27-13-1-2-18(27)14-16-9-11-25-12-10-16/h1-2,5,8-13,15,17,20,26,28H,3-4,6-7,14H2,(H2,24,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a
University of Kansas; University of South Florida US Patent					Assay Description Assay buffer (25 μL, 20 mM HEPES pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg/mL BGG) was added to 96-well pl...				US Patent US10975030 (2021) BindingDB Entry DOI: 10.7270/Q2FJ2KWM
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM210961 (4-(2-(4-hydroxybenzyl)-1H-pyrrol-1-yl)-2-(((1r,4r)...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccc(O)cc1 |(2.47,4.51,;3.8,3.74,;5.14,4.51,;3.8,2.2,;2.47,1.43,;2.47,-.11,;3.8,-.88,;5.14,-.11,;5.14,1.43,;6.47,2.2,;7.8,1.43,;9.14,2.2,;10.47,1.43,;10.47,-.11,;11.8,-.88,;9.14,-.88,;7.8,-.11,;3.8,-2.42,;2.56,-3.33,;3.03,-4.79,;4.57,-4.79,;5.05,-3.33,;6.51,-2.85,;7.66,-3.88,;9.12,-3.41,;10.27,-4.44,;9.95,-5.95,;11.09,-6.98,;8.48,-6.42,;7.34,-5.39,)| Show InChI InChI=1S/C24H27N3O3/c25-24(30)22-12-7-19(15-23(22)26-17-5-10-21(29)11-6-17)27-13-1-2-18(27)14-16-3-8-20(28)9-4-16/h1-4,7-9,12-13,15,17,21,26,28-29H,5-6,10-11,14H2,(H2,25,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.06E+4	n/a	n/a	n/a	7.3	n/a
The University of Kansas					Assay Description Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...				ACS Chem Biol 12: 244-253 (2017) Article DOI: 10.1021/acschembio.6b00747 BindingDB Entry DOI: 10.7270/Q20000XQ
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM210962 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(2-met...) Show SMILES COc1ccccc1Cc1cccn1-c1ccc(C(N)=O)c(NC2CCC(O)CC2)c1 |(14.91,.65,;13.44,.18,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,;11.66,-1.8,;10.51,-.77,;9.05,-1.25,;8.57,-2.71,;7.03,-2.71,;6.56,-1.25,;7.8,-.34,;7.8,1.2,;6.47,1.97,;6.47,3.51,;7.8,4.28,;7.8,5.82,;9.14,6.59,;6.47,6.59,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;9.14,1.97,)| Show InChI InChI=1S/C25H29N3O3/c1-31-24-7-3-2-5-17(24)15-19-6-4-14-28(19)20-10-13-22(25(26)30)23(16-20)27-18-8-11-21(29)12-9-18/h2-7,10,13-14,16,18,21,27,29H,8-9,11-12,15H2,1H3,(H2,26,30)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.15E+3	n/a	n/a	n/a	7.3	n/a
The University of Kansas					Assay Description Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...				ACS Chem Biol 12: 244-253 (2017) Article DOI: 10.1021/acschembio.6b00747 BindingDB Entry DOI: 10.7270/Q20000XQ
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM210963 (4-(2-(2,6-difluorobenzyl)-1H-pyrrol-1-yl)-2-(((1r,...) Show SMILES NC(=O)c1ccc(cc1N[C@H]1CC[C@H](O)CC1)-n1cccc1Cc1c(F)cccc1F |r,wU:10.10,wD:13.14,(21.96,-8.2,;20.62,-7.43,;19.29,-8.2,;20.62,-5.89,;21.96,-5.12,;21.96,-3.58,;20.62,-2.81,;19.29,-3.58,;19.29,-5.12,;17.96,-5.89,;16.62,-5.12,;15.29,-5.89,;13.96,-5.12,;13.96,-3.58,;12.62,-2.81,;15.29,-2.81,;16.62,-3.58,;20.62,-1.27,;19.38,-.36,;19.85,1.1,;21.39,1.1,;21.87,-.36,;23.34,-.84,;24.48,.19,;25.94,-.28,;26.26,-1.79,;27.09,.75,;26.77,2.26,;25.3,2.73,;24.16,1.7,;22.7,2.18,)| Show InChI InChI=1S/C24H25F2N3O2/c25-21-4-1-5-22(26)20(21)13-16-3-2-12-29(16)17-8-11-19(24(27)31)23(14-17)28-15-6-9-18(30)10-7-15/h1-5,8,11-12,14-15,18,28,30H,6-7,9-10,13H2,(H2,27,31)/t15-,18-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	>2.50E+4	n/a	n/a	n/a	7.3	n/a
The University of Kansas					Assay Description Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...				ACS Chem Biol 12: 244-253 (2017) Article DOI: 10.1021/acschembio.6b00747 BindingDB Entry DOI: 10.7270/Q20000XQ
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM210964 (2-(((1r,4r)-4-hydroxycyclohexyl)amino)-4-(2-(pyrid...) Show SMILES NC(=O)c1ccc(cc1NC1CCC(O)CC1)-n1cccc1Cc1ccccn1 |(9.14,6.59,;7.8,5.82,;6.47,6.59,;7.8,4.28,;6.47,3.51,;6.47,1.97,;7.8,1.2,;9.14,1.97,;9.14,3.51,;10.47,4.28,;11.8,3.51,;13.14,4.28,;14.47,3.51,;14.47,1.97,;15.8,1.2,;13.14,1.2,;11.8,1.97,;7.8,-.34,;6.56,-1.25,;7.03,-2.71,;8.57,-2.71,;9.05,-1.25,;10.51,-.77,;11.66,-1.8,;13.12,-1.33,;14.27,-2.36,;13.95,-3.87,;12.48,-4.34,;11.34,-3.31,)| Show InChI InChI=1S/C23H26N4O2/c24-23(29)21-11-8-19(15-22(21)26-16-6-9-20(28)10-7-16)27-13-3-5-18(27)14-17-4-1-2-12-25-17/h1-5,8,11-13,15-16,20,26,28H,6-7,9-10,14H2,(H2,24,29)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.40E+4	n/a	n/a	n/a	7.3	n/a
The University of Kansas					Assay Description Assay buffer (25 μL, 20 mM HEPES at pH 7.3, 50 mM KCl, 5 mM MgCl2, 1 mM DTT, 20 mM Na2MoO4, 0.01% NP-40, and 0.5 mg mL−1 BGG) was added to...				ACS Chem Biol 12: 244-253 (2017) Article DOI: 10.1021/acschembio.6b00747 BindingDB Entry DOI: 10.7270/Q20000XQ
					More data for this Ligand-Target Pair

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