Compile Data Set for Download or QSAR

Found 36 hits with Last Name = 'lho' and Initial = 'y'   

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
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464557 (CHEMBL4279132 | US10464907, Compound 21e | US10889...) Show SMILES CCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C21H26N2O4/c1-5-22-20(26)15-8-6-14(7-9-15)12-23(4)21(27)17-10-16(13(2)3)18(24)11-19(17)25/h6-11,13,24-25H,5,12H2,1-4H3,(H,22,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464562 (CHEMBL4293186 | US10464907, Compound 21d | US10889...) Show SMILES CNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C20H24N2O4/c1-12(2)15-9-16(18(24)10-17(15)23)20(26)22(4)11-13-5-7-14(8-6-13)19(25)21-3/h5-10,12,23-24H,11H2,1-4H3,(H,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50008059 (CHEBI:5292 | GELDANAMYCIN) Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32| Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50008059 (CHEBI:5292 | GELDANAMYCIN) Show SMILES CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O |r,c:7,21,t:13,19,32| Show InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210933 (CHEMBL3935883) Show SMILES CC(C)c1cc(C(=O)N2CCc3sccc3C2)c(O)cc1O Show InChI InChI=1S/C17H19NO3S/c1-10(2)12-7-13(15(20)8-14(12)19)17(21)18-5-3-16-11(9-18)4-6-22-16/h4,6-8,10,19-20H,3,5,9H2,1-2H3	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	50	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464555 (CHEMBL4292004 | US10464907, Compound 14c | US10889...) Show SMILES COc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C16H16ClNO4/c1-18(9-10-3-5-11(22-2)6-4-10)16(21)12-7-13(17)15(20)8-14(12)19/h3-8,19-20H,9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	135	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210934 (CHEMBL3950691) Show SMILES Oc1cc(O)c(cc1Cl)C(=O)N1CCc2ccsc2C1 Show InChI InChI=1S/C14H12ClNO3S/c15-10-5-9(11(17)6-12(10)18)14(19)16-3-1-8-2-4-20-13(8)7-16/h2,4-6,17-18H,1,3,7H2	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	136	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210939 (CHEMBL3913987) Show SMILES Oc1cc(O)c(cc1Cl)C(=O)N1CCc2ccccc2C1 Show InChI InChI=1S/C16H14ClNO3/c17-13-7-12(14(19)8-15(13)20)16(21)18-6-5-10-3-1-2-4-11(10)9-18/h1-4,7-8,19-20H,5-6,9H2	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	183	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464564 (CHEMBL4280551 | US10464907, Compound 14d | US10889...) Show SMILES COc1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1OC Show InChI InChI=1S/C17H18ClNO5/c1-19(9-10-4-5-15(23-2)16(6-10)24-3)17(22)11-7-12(18)14(21)8-13(11)20/h4-8,20-21H,9H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	362	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464560 (CHEMBL4281389 | US10464907, Compound 14b | US10889...) Show SMILES CN(Cc1ccccc1)C(=O)c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C15H14ClNO3/c1-17(9-10-5-3-2-4-6-10)15(20)11-7-12(16)14(19)8-13(11)18/h2-8,18-19H,9H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	413	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464552 (CHEMBL4291855 | US10464907, Compound 14g | US10889...) Show SMILES COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)c(Cl)c(OC)c1OC Show InChI InChI=1S/C18H19Cl2NO6/c1-21(18(24)10-6-11(19)13(23)7-12(10)22)8-9-5-14(25-2)16(26-3)17(27-4)15(9)20/h5-7,22-23H,8H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	429	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464558 (CHEMBL4282602 | US10464907, Compound 21c | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C19H21ClN2O4/c1-3-8-21-18(25)13-6-4-12(5-7-13)11-22(2)19(26)14-9-15(20)17(24)10-16(14)23/h4-7,9-10,23-24H,3,8,11H2,1-2H3,(H,21,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	454	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210936 (CHEMBL3922964) Show SMILES Oc1cc(O)c(cc1Cl)C(=O)N1CCN(CC1)c1ccccc1 Show InChI InChI=1S/C17H17ClN2O3/c18-14-10-13(15(21)11-16(14)22)17(23)20-8-6-19(7-9-20)12-4-2-1-3-5-12/h1-5,10-11,21-22H,6-9H2	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	481	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464550 (CHEMBL4294168 | US10464907, Compound 21a | US10889...) Show SMILES CNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C17H17ClN2O4/c1-19-16(23)11-5-3-10(4-6-11)9-20(2)17(24)12-7-13(18)15(22)8-14(12)21/h3-8,21-22H,9H2,1-2H3,(H,19,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	496	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464563 (CHEMBL4292279 | US10464907, Compound 14h | US10889...) Show SMILES COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)c(Br)c(OC)c1OC Show InChI InChI=1S/C18H19BrClNO6/c1-21(18(24)10-6-11(20)13(23)7-12(10)22)8-9-5-14(25-2)16(26-3)17(27-4)15(9)19/h5-7,22-23H,8H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	528	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464565 (CHEMBL4285068 | US10464907, Compound 16b | US10889...) Show SMILES CN(Cc1ccc(C)cc1)C(=O)c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H16ClNO3/c1-10-3-5-11(6-4-10)9-18(2)16(21)12-7-13(17)15(20)8-14(12)19/h3-8,19-20H,9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	558	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464554 (CHEMBL4288435 | US10464907, Compound 14e | US10889...) Show SMILES CN(Cc1ccc2OCOc2c1)C(=O)c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H14ClNO5/c1-18(7-9-2-3-14-15(4-9)23-8-22-14)16(21)10-5-11(17)13(20)6-12(10)19/h2-6,19-20H,7-8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	585	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464561 (CHEMBL4283580 | US10464907, Compound 21b | US10889...) Show SMILES CCNC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C18H19ClN2O4/c1-3-20-17(24)12-6-4-11(5-7-12)10-21(2)18(25)13-8-14(19)16(23)9-15(13)22/h4-9,22-23H,3,10H2,1-2H3,(H,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	612	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464559 (CHEMBL4277126 | US10464907, Compound 14i | US10889...) Show SMILES CN(Cc1cccc(C)c1)C(=O)c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H16ClNO3/c1-10-4-3-5-11(6-10)9-18(2)16(21)12-7-13(17)15(20)8-14(12)19/h3-8,19-20H,9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	830	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464551 (CHEMBL4281643 | US10464907, Compound 16a | US10889...) Show SMILES CN(Cc1ccccc1C)C(=O)c1cc(Cl)c(O)cc1O Show InChI InChI=1S/C16H16ClNO3/c1-10-5-3-4-6-11(10)9-18(2)16(21)12-7-13(17)15(20)8-14(12)19/h3-8,19-20H,9H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	995	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464553 (CHEMBL4283995 | US10889552, Compound 14f) Show SMILES COc1cc(CN(C)C(=O)c2cc(Cl)c(O)cc2O)cc(OC)c1OC Show InChI InChI=1S/C18H20ClNO6/c1-20(18(23)11-7-12(19)14(22)8-13(11)21)9-10-5-15(24-2)17(26-4)16(6-10)25-3/h5-8,21-22H,9H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464549 (CHEMBL4278768 | US10464907, Compound 14a | US10889...) Show SMILES Oc1cc(O)c(cc1Cl)C(=O)NCc1ccccc1 Show InChI InChI=1S/C14H12ClNO3/c15-11-6-10(12(17)7-13(11)18)14(19)16-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,16,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of FITC-geldanamycin binding to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) after 16 hrs by fluorescence pola...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210938 (CHEMBL3957228) Show SMILES Oc1ccc(NC(=O)c2cc(Cl)c(O)cc2O)cc1 Show InChI InChI=1S/C13H10ClNO4/c14-10-5-9(11(17)6-12(10)18)13(19)15-7-1-3-8(16)4-2-7/h1-6,16-18H,(H,15,19)	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	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210937 (CHEMBL3985903) Show SMILES Oc1cc(O)c(cc1Cl)C(=O)Nc1ccccc1 Show InChI InChI=1S/C13H10ClNO3/c14-10-6-9(11(16)7-12(10)17)13(18)15-8-4-2-1-3-5-8/h1-7,16-17H,(H,15,18)	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	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50210935 (CHEMBL3926941) Show SMILES Oc1cc(O)c(cc1Cl)-c1nc2ccccc2o1 Show InChI InChI=1S/C13H8ClNO3/c14-8-5-7(10(16)6-11(8)17)13-15-9-3-1-2-4-12(9)18-13/h1-6,16-17H	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+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to N-terminal domain of full length human recombinant Hsp90alpha expressed in E...				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human pooled human liver microsomes using tolbutamide as substrate assessed as tolbutamide 4-methylhydroxylation preincubated...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.46E+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human pooled human liver microsomes using omeprazole as substrate assessed as omepraozle hydroxylation preincubated for 5 mi...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human pooled human liver microsomes using dextromethorphan as substrate assessed as dextromethorphan O-demethylation preincub...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4/3A43/3A5/3A7 (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.59E+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP3A in human pooled human liver microsomes using midazolam as substrate assessed as midazolam 1'-hydroxylation preincubated for 5 min...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.41E+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human pooled human liver microsomes using phenacetin as substrate assessed as phenacetin O-demethylation preincubated for 5 m...				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50210933 (CHEMBL3935883) Show SMILES CC(C)c1cc(C(=O)N2CCc3sccc3C2)c(O)cc1O Show InChI InChI=1S/C17H19NO3S/c1-10(2)12-7-13(15(20)8-14(12)19)17(21)18-5-3-16-11(9-18)4-6-22-16/h4,6-8,10,19-20H,3,5,9H2,1-2H3	PDB MMDB 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+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes assessed as tolbutamide 4-methylhydroxylation by LC/MS/MS analysis				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50210933 (CHEMBL3935883) Show SMILES CC(C)c1cc(C(=O)N2CCc3sccc3C2)c(O)cc1O Show InChI InChI=1S/C17H19NO3S/c1-10(2)12-7-13(15(20)8-14(12)19)17(21)18-5-3-16-11(9-18)4-6-22-16/h4,6-8,10,19-20H,3,5,9H2,1-2H3	PDB MMDB 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+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes assessed as omepraozle hydroxylation by LC/MS/MS analysis				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50210933 (CHEMBL3935883) Show SMILES CC(C)c1cc(C(=O)N2CCc3sccc3C2)c(O)cc1O Show InChI InChI=1S/C17H19NO3S/c1-10(2)12-7-13(15(20)8-14(12)19)17(21)18-5-3-16-11(9-18)4-6-22-16/h4,6-8,10,19-20H,3,5,9H2,1-2H3	PDB MMDB 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+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes assessed as phenacetin O-deethylation by LC/MS/MS analysis				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50210933 (CHEMBL3935883) Show SMILES CC(C)c1cc(C(=O)N2CCc3sccc3C2)c(O)cc1O Show InChI InChI=1S/C17H19NO3S/c1-10(2)12-7-13(15(20)8-14(12)19)17(21)18-5-3-16-11(9-18)4-6-22-16/h4,6-8,10,19-20H,3,5,9H2,1-2H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes assessed as dextromethorphan O-demethylation by LC/MS/MS analysis				Eur J Med Chem 124: 1069-1080 (2016) Article DOI: 10.1016/j.ejmech.2016.10.038 BindingDB Entry DOI: 10.7270/Q29G5PZZ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50464556 (CHEMBL4289811 | US10464907, Compound 21f | US10889...) Show SMILES CCCNC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1 Show InChI InChI=1S/C22H28N2O4/c1-5-10-23-21(27)16-8-6-15(7-9-16)13-24(4)22(28)18-11-17(14(2)3)19(25)12-20(18)26/h6-9,11-12,14,25-26H,5,10,13H2,1-4H3,(H,23,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a
Keimyung University Curated by ChEMBL					Assay Description Binding affinity to N-terminal domain of recombinant full-length HSP90alpha (unknown origin) by surface plasmon resonance assay				Eur J Med Chem 143: 390-401 (2018) Article DOI: 10.1016/j.ejmech.2017.11.054 BindingDB Entry DOI: 10.7270/Q29C713M
					More data for this Ligand-Target Pair