Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 6770   

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))	BDBM152274 (US8993556, 5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...) Show SMILES CCNC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C18H15N3O7/c1-2-19-18(24)13-9-16(28-20-13)17-14(23)7-11(22)8-15(17)27-12-5-3-10(4-6-12)21(25)26/h3-9,22-23H,2H2,1H3,(H,19,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	n/a	0.800	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152287 (US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-{2-[4-...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCCCC2)cc1 Show InChI InChI=1S/C29H36N4O5/c1-32(2)20-8-10-23(11-9-20)37-26-17-22(34)16-25(35)28(26)27-18-24(31-38-27)29(36)30-19-12-14-33(15-13-19)21-6-4-3-5-7-21/h8-11,16-19,21,34-35H,3-7,12-15H2,1-2H3,(H,30,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0900	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152276 (US8993556, 5-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...) Show SMILES CC(C)N1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C24H26N4O7/c1-14(2)27-9-7-15(8-10-27)25-24(31)19-13-22(35-26-19)23-20(30)11-17(29)12-21(23)34-18-5-3-16(4-6-18)28(32)33/h3-6,11-15,29-30H,7-10H2,1-2H3,(H,25,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	3.20	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152277 (US8993556, N-(1-Cyclohexylpiperidin-4-yl)-5-[2,4-d...) Show SMILES Oc1cc(O)c(-c2cc(no2)C(=O)NC2CCN(CC2)C2CCCCC2)c(Oc2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C27H30N4O7/c32-20-14-23(33)26(24(15-20)37-21-8-6-19(7-9-21)31(35)36)25-16-22(29-38-25)27(34)28-17-10-12-30(13-11-17)18-4-2-1-3-5-18/h6-9,14-18,32-33H,1-5,10-13H2,(H,28,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.300	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50442759 (CHEMBL2443138) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1 Show InChI InChI=1S/C24H28N4O5/c1-27(2)16-4-6-18(7-5-16)32-21-13-17(29)12-20(30)23(21)22-14-19(26-33-22)24(31)25-15-8-10-28(3)11-9-15/h4-7,12-15,29-30H,8-11H2,1-3H3,(H,25,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.120	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152278 (US8993556, N-[1-(4,4-Difluorocyclohexyl)piperidin-...) Show SMILES Oc1cc(O)c(-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC(F)(F)CC2)c(Oc2ccc(cc2)[N+]([O-])=O)c1 Show InChI InChI=1S/C27H28F2N4O7/c28-27(29)9-5-17(6-10-27)32-11-7-16(8-12-32)30-26(36)21-15-24(40-31-21)25-22(35)13-19(34)14-23(25)39-20-3-1-18(2-4-20)33(37)38/h1-4,13-17,34-35H,5-12H2,(H,30,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.800	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50442760 (CHEMBL2443044) Show SMILES CN1CCC(CC1)NC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)17-12-20(33-24-17)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	n/a	0.350	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50442757 (CHEMBL2443026) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1 Show InChI InChI=1S/C31H38N4O7/c1-34(2)21-3-5-24(6-4-21)41-27-18-23(36)17-26(37)29(27)28-19-25(33-42-28)30(38)32-20-9-13-35(14-10-20)22-7-11-31(12-8-22)39-15-16-40-31/h3-6,17-20,22,36-37H,7-16H2,1-2H3,(H,32,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0570	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152279 (US8993556, 3-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(on2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCO3)cc1 Show InChI InChI=1S/C31H38N4O7/c1-34(2)21-3-5-24(6-4-21)41-27-18-23(36)17-26(37)29(27)25-19-28(42-33-25)30(38)32-20-9-13-35(14-10-20)22-7-11-31(12-8-22)39-15-16-40-31/h3-6,17-20,22,36-37H,7-16H2,1-2H3,(H,32,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0430	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152280 (US8993556, 3-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(on2)C(=O)NC2CCN(C)CC2)cc1 Show InChI InChI=1S/C24H28N4O5/c1-27(2)16-4-6-18(7-5-16)32-21-13-17(29)12-20(30)23(21)19-14-22(33-26-19)24(31)25-15-8-10-28(3)11-9-15/h4-7,12-15,29-30H,8-11H2,1-3H3,(H,25,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0660	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50442758 (CHEMBL2443139) Show SMILES CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(C)CC2)cc1 Show InChI InChI=1S/C25H30N4O5/c1-15(2)26-16-4-6-19(7-5-16)33-22-13-18(30)12-21(31)24(22)23-14-20(28-34-23)25(32)27-17-8-10-29(3)11-9-17/h4-7,12-15,17,26,30-31H,8-11H2,1-3H3,(H,27,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.218	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152281 (US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCC(C)(C)CO3)cc1 Show InChI InChI=1S/C34H44N4O7/c1-33(2)20-42-34(43-21-33)13-9-24(10-14-34)38-15-11-22(12-16-38)35-32(41)27-19-30(45-36-27)31-28(40)17-25(39)18-29(31)44-26-7-5-23(6-8-26)37(3)4/h5-8,17-19,22,24,39-40H,9-16,20-21H2,1-4H3,(H,35,41)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0800	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152282 (US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCCCO3)cc1 Show InChI InChI=1S/C33H42N4O7/c1-36(2)23-5-7-26(8-6-23)43-29-20-25(38)19-28(39)31(29)30-21-27(35-44-30)32(40)34-22-11-15-37(16-12-22)24-9-13-33(14-10-24)41-17-3-4-18-42-33/h5-8,19-22,24,38-39H,3-4,9-18H2,1-2H3,(H,34,40)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.423	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152283 (US8993556, 5-{2-[4-(Dimethylamino)phenoxy]-4,6-dih...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC3(CC2)OCCCO3)cc1 Show InChI InChI=1S/C32H40N4O7/c1-35(2)22-4-6-25(7-5-22)42-28-19-24(37)18-27(38)30(28)29-20-26(34-43-29)31(39)33-21-10-14-36(15-11-21)23-8-12-32(13-9-23)40-16-3-17-41-32/h4-7,18-21,23,37-38H,3,8-17H2,1-2H3,(H,33,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0790	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152284 (US8993556, N-[1-(Cyclohexylmethyl)piperidin-4-yl]-...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC3CCCCC3)CC2)cc1 Show InChI InChI=1S/C30H38N4O5/c1-33(2)22-8-10-24(11-9-22)38-27-17-23(35)16-26(36)29(27)28-18-25(32-39-28)30(37)31-21-12-14-34(15-13-21)19-20-6-4-3-5-7-20/h8-11,16-18,20-21,35-36H,3-7,12-15,19H2,1-2H3,(H,31,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.188	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152285 (US8993556, N-[1-(4,4-Difluorocyclohexyl)piperidin-...) Show SMILES CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(no2)C(=O)NC2CCN(CC2)C2CCC(F)(F)CC2)cc1 Show InChI InChI=1S/C29H34F2N4O5/c1-34(2)19-3-5-22(6-4-19)39-25-16-21(36)15-24(37)27(25)26-17-23(33-40-26)28(38)32-18-9-13-35(14-10-18)20-7-11-29(30,31)12-8-20/h3-6,15-18,20,36-37H,7-14H2,1-2H3,(H,32,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.0570	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152286 (US8993556, 3-[2,4-Dihydroxy-6-(4-nitrophenoxy)phen...) Show SMILES CN1CCC(CC1)NC(=O)c1cc(no1)-c1c(O)cc(O)cc1Oc1ccc(cc1)[N+]([O-])=O Show InChI InChI=1S/C22H22N4O7/c1-25-8-6-13(7-9-25)23-22(29)20-12-17(24-33-20)21-18(28)10-15(27)11-19(21)32-16-4-2-14(3-5-16)26(30)31/h2-5,10-13,27-28H,6-9H2,1H3,(H,23,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	0.240	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM152275 (US8993556, 5-[2-(4-Chlorophenoxy)-4,6-dihydroxyphe...) Show SMILES CCNC(=O)c1cc(on1)-c1c(O)cc(O)cc1Oc1ccc(Cl)cc1 Show InChI InChI=1S/C18H15ClN2O5/c1-2-20-18(24)13-9-16(26-21-13)17-14(23)7-11(22)8-15(17)25-12-5-3-10(19)4-6-12/h3-9,22-23H,2H2,1H3,(H,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	9.20	n/a	n/a	n/a	7.6	n/a
Nerviano Medical Sciences S.R.L. US Patent					Assay Description The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain ...				US Patent US8993556 (2015) BindingDB Entry DOI: 10.7270/Q2Q81BSQ
					More data for this Ligand-Target Pair