Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'shigeno' and Initial = 'k'   

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
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124922 (US8765750, 7) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCn2ccnn2)cc1 |c:2,4| Show InChI InChI=1S/C27H35N7O2/c1-21-3-2-4-25(21)26(35)32-17-19-33(20-18-32)27(36)29-23-10-13-31(14-11-23)24-7-5-22(6-8-24)9-15-34-16-12-28-30-34/h2-8,12,16,21,23H,9-11,13-15,17-20H2,1H3,(H,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124918 (US8765750, 3) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1 |c:2,4| Show InChI InChI=1S/C30H42N6O4/c1-23-3-2-4-27(23)29(38)35-15-17-36(18-16-35)30(39)32-25-9-12-34(13-10-25)26-7-5-24(6-8-26)28(37)31-11-14-33-19-21-40-22-20-33/h2-8,23,25H,9-22H2,1H3,(H,31,37)(H,32,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	27	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124925 (US8765750, 10) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCCn2ccnn2)cc1 |c:2,4| Show InChI InChI=1S/C28H37N7O2/c1-22-4-2-6-26(22)27(36)33-18-20-34(21-19-33)28(37)30-24-11-15-32(16-12-24)25-9-7-23(8-10-25)5-3-14-35-17-13-29-31-35/h2,4,6-10,13,17,22,24H,3,5,11-12,14-16,18-21H2,1H3,(H,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	27	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124919 (US8765750, 4) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1 |c:2,4| Show InChI InChI=1S/C28H37N5O4/c1-21-3-2-4-25(21)27(35)31-13-15-33(16-14-31)28(36)29-23-9-11-30(12-10-23)24-7-5-22(6-8-24)26(34)32-17-19-37-20-18-32/h2-8,21,23H,9-20H2,1H3,(H,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136527 (US8865714, 14) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCCCC1 Show InChI InChI=1S/C28H38N6O3/c1-30-13-5-6-25(30)27(36)33-18-20-34(21-19-33)28(37)29-23-7-9-24(10-8-23)31-16-11-22(12-17-31)26(35)32-14-3-2-4-15-32/h5-10,13,22H,2-4,11-12,14-21H2,1H3,(H,29,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	32	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136525 (US8865714, 12) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCCn2ccnn2)CC1 Show InChI InChI=1S/C27H36N8O2/c1-31-13-3-5-25(31)26(36)33-18-20-34(21-19-33)27(37)29-23-6-8-24(9-7-23)32-15-10-22(11-16-32)4-2-14-35-17-12-28-30-35/h3,5-9,12-13,17,22H,2,4,10-11,14-16,18-21H2,1H3,(H,29,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	37	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124926 (US8765750, 15) Show SMILES CCC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1 |c:3,5| Show InChI InChI=1S/C31H44N6O4/c1-2-24-4-3-5-28(24)30(39)36-16-18-37(19-17-36)31(40)33-26-10-13-35(14-11-26)27-8-6-25(7-9-27)29(38)32-12-15-34-20-22-41-23-21-34/h3-9,24,26H,2,10-23H2,1H3,(H,32,38)(H,33,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	39	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136523 (US8865714, 10) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2cccn2)CC1 Show InChI InChI=1S/C27H35N7O2/c1-30-13-2-4-25(30)26(35)32-18-20-33(21-19-32)27(36)29-23-5-7-24(8-6-23)31-15-9-22(10-16-31)11-17-34-14-3-12-28-34/h2-8,12-14,22H,9-11,15-21H2,1H3,(H,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124920 (US8765750, 5) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCCC1 |c:2,4| Show InChI InChI=1S/C29H39N5O3/c1-22-6-5-7-26(22)28(36)33-18-20-34(21-19-33)29(37)30-24-12-16-31(17-13-24)25-10-8-23(9-11-25)27(35)32-14-3-2-4-15-32/h5-11,22,24H,2-4,12-21H2,1H3,(H,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	41	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136519 (US8865714, 6) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCN2CCOCC2)CC1 Show InChI InChI=1S/C28H40N6O3/c1-30-11-2-3-26(30)27(35)33-15-17-34(18-16-33)28(36)29-24-4-6-25(7-5-24)32-13-9-23(10-14-32)8-12-31-19-21-37-22-20-31/h2-7,11,23H,8-10,12-22H2,1H3,(H,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	43	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136524 (US8865714, 11) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCCn2cncn2)CC1 Show InChI InChI=1S/C27H36N8O2/c1-31-12-3-5-25(31)26(36)33-16-18-34(19-17-33)27(37)30-23-6-8-24(9-7-23)32-14-10-22(11-15-32)4-2-13-35-21-28-20-29-35/h3,5-9,12,20-22H,2,4,10-11,13-19H2,1H3,(H,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	46	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518440 (CHEMBL4555835) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3cccnc3)c12 |r,wU:18.18,wD:15.14,(38.24,-33.19,;36.74,-33.52,;35.95,-32.38,;36.27,-34.98,;37.19,-36.23,;36.29,-37.48,;36.77,-38.93,;35.74,-40.08,;36.23,-41.54,;37.73,-41.86,;38.22,-43.32,;37.2,-44.47,;39.73,-43.63,;38.76,-40.7,;40.27,-41,;41.29,-39.85,;42.8,-40.16,;43.81,-39.02,;43.33,-37.55,;44.36,-36.4,;41.82,-37.24,;40.79,-38.4,;38.27,-39.24,;34.82,-37.01,;33.48,-37.79,;32.14,-37.02,;32.14,-35.48,;33.47,-34.7,;33.46,-33.17,;34.69,-32.26,;34.21,-30.8,;32.68,-30.81,;32.21,-32.27,;31.77,-29.57,;30.24,-29.74,;29.33,-28.51,;29.94,-27.09,;31.48,-26.92,;32.39,-28.16,;34.81,-35.47,)| Show InChI InChI=1S/C30H32N8O2/c1-18(2)28-27-26(37-16-25(34-17-37)19-4-3-12-32-15-19)11-13-33-30(27)38(36-28)21-7-10-23(29(31)40)24(14-21)35-20-5-8-22(39)9-6-20/h3-4,7,10-18,20,22,35,39H,5-6,8-9H2,1-2H3,(H2,31,40)/t20-,22-	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	48	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518424 (CHEMBL4575226) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-n3ccnc3)c12 |r,wU:18.18,wD:15.14,(36.48,-9.37,;34.98,-9.7,;34.11,-8.4,;34.51,-11.17,;35.43,-12.41,;34.53,-13.66,;35.01,-15.12,;33.98,-16.27,;34.47,-17.73,;35.98,-18.04,;36.46,-19.5,;35.44,-20.65,;37.97,-19.81,;37,-16.88,;38.51,-17.19,;39.53,-16.03,;41.04,-16.35,;42.06,-15.2,;41.57,-13.74,;42.6,-12.59,;40.06,-13.43,;39.03,-14.58,;36.51,-15.42,;33.06,-13.19,;31.72,-13.97,;30.38,-13.2,;30.38,-11.66,;31.71,-10.89,;31.7,-9.35,;32.93,-8.44,;32.45,-6.98,;30.92,-6.99,;30.45,-8.46,;30.01,-5.76,;28.48,-5.76,;28,-4.3,;29.24,-3.39,;30.48,-4.29,;33.05,-11.65,)| Show InChI InChI=1S/C28H31N9O2/c1-17(2)26-25-23(36-14-24(32-16-36)35-12-11-30-15-35)9-10-31-28(25)37(34-26)19-5-8-21(27(29)39)22(13-19)33-18-3-6-20(38)7-4-18/h5,8-18,20,33,38H,3-4,6-7H2,1-2H3,(H2,29,39)/t18-,20-	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	52	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124921 (US8765750, 6) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(=O)N1CCCC1 |c:2,4| Show InChI InChI=1S/C28H37N5O3/c1-21-5-4-6-25(21)27(35)32-17-19-33(20-18-32)28(36)29-23-11-15-30(16-12-23)24-9-7-22(8-10-24)26(34)31-13-2-3-14-31/h4-10,21,23H,2-3,11-20H2,1H3,(H,29,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	52	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518436 (CHEMBL4531254) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3cnn(C)c3)c12 |r,wU:18.18,wD:15.14,(38.09,-31.58,;36.58,-31.91,;36.04,-30.77,;36.12,-33.38,;37.03,-34.62,;36.13,-35.88,;36.61,-37.33,;35.58,-38.48,;36.07,-39.94,;37.58,-40.25,;38.06,-41.71,;37.04,-42.87,;39.57,-42.02,;38.6,-39.09,;40.11,-39.4,;41.13,-38.25,;42.64,-38.56,;43.66,-37.41,;43.18,-35.95,;44.2,-34.8,;41.67,-35.64,;40.64,-36.79,;38.11,-37.64,;34.66,-35.41,;33.32,-36.19,;31.98,-35.42,;31.99,-33.87,;33.32,-33.1,;33.31,-31.57,;34.54,-30.65,;34.05,-29.2,;32.52,-29.21,;32.05,-30.67,;31.61,-27.97,;32.08,-26.5,;30.84,-25.6,;29.6,-26.51,;28.13,-26.04,;30.08,-27.97,;34.65,-33.86,)| Show InChI InChI=1S/C29H33N9O2/c1-17(2)27-26-25(37-15-24(32-16-37)18-13-33-36(3)14-18)10-11-31-29(26)38(35-27)20-6-9-22(28(30)40)23(12-20)34-19-4-7-21(39)8-5-19/h6,9-17,19,21,34,39H,4-5,7-8H2,1-3H3,(H2,30,40)/t19-,21-	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	54	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136517 (US8865714, 4) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CN2CCOCC2)CC1 Show InChI InChI=1S/C27H38N6O3/c1-29-10-2-3-25(29)26(34)32-13-15-33(16-14-32)27(35)28-23-4-6-24(7-5-23)31-11-8-22(9-12-31)21-30-17-19-36-20-18-30/h2-7,10,22H,8-9,11-21H2,1H3,(H,28,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	54	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518430 (CHEMBL4587186) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3ccncc3)c12 |r,wU:18.18,wD:15.14,(62.19,-7.42,;60.69,-7.75,;59.9,-6.53,;60.22,-9.21,;61.14,-10.46,;60.24,-11.71,;60.72,-13.16,;59.69,-14.31,;60.17,-15.78,;61.68,-16.09,;62.17,-17.55,;61.15,-18.7,;63.68,-17.86,;62.71,-14.93,;64.22,-15.23,;65.24,-14.08,;66.75,-14.39,;67.76,-13.25,;67.28,-11.78,;68.3,-10.63,;65.77,-11.47,;64.74,-12.63,;62.22,-13.47,;58.77,-11.24,;57.42,-12.02,;56.09,-11.25,;56.09,-9.71,;57.42,-8.94,;57.41,-7.4,;58.64,-6.49,;58.16,-5.03,;56.62,-5.04,;56.16,-6.5,;55.72,-3.8,;56.34,-2.39,;55.43,-1.15,;53.89,-1.32,;53.28,-2.74,;54.19,-3.98,;58.76,-9.7,)| Show InChI InChI=1S/C30H32N8O2/c1-18(2)28-27-26(37-16-25(34-17-37)19-9-12-32-13-10-19)11-14-33-30(27)38(36-28)21-5-8-23(29(31)40)24(15-21)35-20-3-6-22(39)7-4-20/h5,8-18,20,22,35,39H,3-4,6-7H2,1-2H3,(H2,31,40)/t20-,22-	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	55	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518438 (CHEMBL4561141) Show SMILES CNc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O Show InChI InChI=1S/C24H25N9O/c1-14(2)22-21-20(32-12-18(28-13-32)16-10-29-31(4)11-16)7-8-27-24(21)33(30-22)19-6-5-15(23(25)34)9-17(19)26-3/h5-14,26H,1-4H3,(H2,25,34)	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	58	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126018 (US8779142, 6) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cnc4ccccc4c3)c12 |wU:15.14,wD:18.18,(3.85,-3.74,;3.38,-2.27,;1.87,-1.95,;4.41,-1.13,;5.94,-1.29,;6.57,.12,;8.07,.44,;8.55,1.9,;10.05,2.22,;11.09,1.08,;12.59,1.4,;13.62,.26,;13.07,2.87,;10.61,-.38,;11.64,-1.53,;11.16,-2.99,;12.19,-4.14,;11.72,-5.6,;10.21,-5.92,;9.74,-7.39,;9.18,-4.78,;9.66,-3.31,;9.1,-.7,;5.42,1.15,;5.42,2.69,;4.09,3.46,;2.75,2.69,;2.75,1.15,;1.42,.38,;1.42,-1.16,;.09,-1.93,;-1.25,-1.16,;-2.58,-1.93,;-3.91,-1.16,;-3.91,.38,;-2.58,1.15,;-1.25,.38,;.09,1.15,;4.09,.38,)| Show InChI InChI=1S/C31H32N6O2/c1-18(2)29-28-24(20-15-19-5-3-4-6-26(19)34-17-20)13-14-33-31(28)37(36-29)22-9-12-25(30(32)39)27(16-22)35-21-7-10-23(38)11-8-21/h3-6,9,12-18,21,23,35,38H,7-8,10-11H2,1-2H3,(H2,32,39)/t21-,23-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136514 (US8865714, 1) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(O)CC1 Show InChI InChI=1S/C22H29N5O3/c1-24-10-2-3-20(24)21(29)26-13-15-27(16-14-26)22(30)23-17-4-6-18(7-5-17)25-11-8-19(28)9-12-25/h2-7,10,19,28H,8-9,11-16H2,1H3,(H,23,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	58	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136529 (US8865714, 16) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)NCCN1CCOCC1 Show InChI InChI=1S/C29H41N7O4/c1-32-11-2-3-26(32)28(38)35-15-17-36(18-16-35)29(39)31-24-4-6-25(7-5-24)34-12-8-23(9-13-34)27(37)30-10-14-33-19-21-40-22-20-33/h2-7,11,23H,8-10,12-22H2,1H3,(H,30,37)(H,31,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	59	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136530 (US8865714, 17) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)NCc1cccnc1 Show InChI InChI=1S/C29H35N7O3/c1-33-13-3-5-26(33)28(38)35-16-18-36(19-17-35)29(39)32-24-6-8-25(9-7-24)34-14-10-23(11-15-34)27(37)31-21-22-4-2-12-30-20-22/h2-9,12-13,20,23H,10-11,14-19,21H2,1H3,(H,31,37)(H,32,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136528 (US8865714, 15) Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cccn2C)cc1 Show InChI InChI=1S/C28H39N7O3/c1-30-14-16-33(17-15-30)26(36)22-9-12-32(13-10-22)24-7-5-23(6-8-24)29-28(38)35-20-18-34(19-21-35)27(37)25-4-3-11-31(25)2/h3-8,11,22H,9-10,12-21H2,1-2H3,(H,29,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124924 (US8765750, 9) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCCn2nc(C)nc2C)cc1 |c:2,4| Show InChI InChI=1S/C30H41N7O2/c1-22-6-4-8-28(22)29(38)35-18-20-36(21-19-35)30(39)32-26-13-16-34(17-14-26)27-11-9-25(10-12-27)7-5-15-37-24(3)31-23(2)33-37/h4,6,8-12,22,26H,5,7,13-21H2,1-3H3,(H,32,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	61	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136521 (US8865714, 8) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=N)Nc1ccc(cc1)N1CCC(CCn2cncn2)CC1 Show InChI InChI=1S/C26H35N9O/c1-31-11-2-3-24(31)25(36)33-15-17-34(18-16-33)26(27)30-22-4-6-23(7-5-22)32-12-8-21(9-13-32)10-14-35-20-28-19-29-35/h2-7,11,19-21H,8-10,12-18H2,1H3,(H2,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	62	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136518 (US8865714, 5) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2cncn2)C1 Show InChI InChI=1S/C25H32N8O2/c1-29-10-2-3-23(29)24(34)30-13-15-31(16-14-30)25(35)28-21-4-6-22(7-5-21)32-11-8-20(17-32)9-12-33-19-26-18-27-33/h2-7,10,18-20H,8-9,11-17H2,1H3,(H,28,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	67	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124916 (US8765750, 1) Show SMILES CC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(cc1)C(O)=O |c:2,4| Show InChI InChI=1S/C24H30N4O4/c1-17-3-2-4-21(17)22(29)27-13-15-28(16-14-27)24(32)25-19-9-11-26(12-10-19)20-7-5-18(6-8-20)23(30)31/h2-8,17,19H,9-16H2,1H3,(H,25,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	67	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518437 (CHEMBL4570276) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12 |r,wU:15.14,wD:18.18,(61.67,-5.93,;60.16,-6.26,;59.38,-5.12,;59.69,-7.73,;60.61,-8.97,;59.71,-10.22,;60.19,-11.67,;59.16,-12.82,;59.65,-14.28,;61.16,-14.6,;61.64,-16.06,;60.62,-17.21,;63.15,-16.37,;62.18,-13.44,;63.69,-13.74,;64.71,-12.59,;64.21,-11.14,;65.24,-9.99,;66.75,-10.29,;67.78,-9.15,;67.23,-11.76,;66.22,-12.9,;61.69,-11.98,;58.24,-9.75,;56.9,-10.53,;55.56,-9.76,;55.57,-8.22,;56.9,-7.45,;56.89,-5.91,;58.22,-5.14,;58.22,-3.6,;56.88,-2.84,;56.87,-1.29,;55.52,-.53,;54.19,-1.32,;54.21,-2.86,;55.54,-3.62,;55.55,-5.15,;58.23,-8.21,)| Show InChI InChI=1S/C32H33N5O2/c1-19(2)31-30-25(21-16-20-6-3-4-8-27(20)34-18-21)7-5-9-29(30)37(36-31)23-12-15-26(32(33)39)28(17-23)35-22-10-13-24(38)14-11-22/h3-9,12,15-19,22,24,35,38H,10-11,13-14H2,1-2H3,(H2,33,39)/t22-,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	67	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124927 (US8765750, 16) Show SMILES CCC1C=CC=C1C(=O)N1CCN(CC1)C(=O)NC1CCN(CC1)c1ccc(CCn2ccnn2)cc1 |c:3,5| Show InChI InChI=1S/C28H37N7O2/c1-2-23-4-3-5-26(23)27(36)33-18-20-34(21-19-33)28(37)30-24-11-14-32(15-12-24)25-8-6-22(7-9-25)10-16-35-17-13-29-31-35/h3-9,13,17,23-24H,2,10-12,14-16,18-21H2,1H3,(H,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	68.4	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126083 (US8779142, 102) Show SMILES CCc1cc(ccc1-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1)C(N)=O Show InChI InChI=1S/C25H26N8O/c1-5-16-10-17(24(26)34)6-7-20(16)33-25-22(23(30-33)15(2)3)21(8-9-27-25)32-13-19(28-14-32)18-11-29-31(4)12-18/h6-15H,5H2,1-4H3,(H2,26,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136520 (US8865714, 7) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CCn2ccnn2)CC1 Show InChI InChI=1S/C26H34N8O2/c1-30-12-2-3-24(30)25(35)32-17-19-33(20-18-32)26(36)28-22-4-6-23(7-5-22)31-13-8-21(9-14-31)10-15-34-16-11-27-29-34/h2-7,11-12,16,21H,8-10,13-15,17-20H2,1H3,(H,28,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	71	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126017 (US8779142, 5) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cncc(-c3cnc4ccccc4c3)c12 |wU:15.14,wD:18.18,(3.85,-3.74,;3.38,-2.27,;1.87,-1.95,;4.41,-1.13,;5.94,-1.29,;6.57,.12,;8.07,.44,;8.55,1.9,;10.05,2.22,;11.09,1.08,;12.59,1.4,;13.62,.26,;13.07,2.87,;10.61,-.38,;11.64,-1.53,;11.16,-2.99,;12.19,-4.14,;11.72,-5.6,;10.21,-5.92,;9.74,-7.39,;9.18,-4.78,;9.66,-3.31,;9.1,-.7,;5.42,1.15,;5.42,2.69,;4.09,3.46,;2.75,2.69,;2.75,1.15,;1.42,.38,;1.42,-1.16,;.09,-1.93,;-1.25,-1.16,;-2.58,-1.93,;-3.91,-1.16,;-3.91,.38,;-2.58,1.15,;-1.25,.38,;.09,1.15,;4.09,.38,)| Show InChI InChI=1S/C31H32N6O2/c1-18(2)30-29-25(20-13-19-5-3-4-6-26(19)34-15-20)16-33-17-28(29)37(36-30)22-9-12-24(31(32)39)27(14-22)35-21-7-10-23(38)11-8-21/h3-6,9,12-18,21,23,35,38H,7-8,10-11H2,1-2H3,(H2,32,39)/t21-,23-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	72	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518428 (CHEMBL4513271) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3ccoc3)c12 |r,wU:18.18,wD:15.14,(14.63,-9.09,;13.13,-9.41,;12.5,-8.36,;12.66,-10.88,;13.58,-12.13,;12.68,-13.38,;13.16,-14.83,;12.13,-15.98,;12.61,-17.44,;14.12,-17.76,;14.61,-19.22,;13.59,-20.37,;16.12,-19.53,;15.15,-16.6,;16.66,-16.9,;17.68,-15.75,;19.19,-16.06,;20.21,-14.92,;19.72,-13.45,;20.75,-12.3,;18.21,-13.14,;17.18,-14.3,;14.66,-15.14,;11.21,-12.91,;9.86,-13.69,;8.53,-12.92,;8.53,-11.37,;9.86,-10.6,;9.85,-9.07,;11.08,-8.16,;10.6,-6.7,;9.06,-6.71,;8.6,-8.17,;8.16,-5.47,;6.63,-5.47,;6.15,-4.01,;7.39,-3.11,;8.64,-4.01,;11.2,-11.37,)| Show InChI InChI=1S/C29H31N7O3/c1-17(2)27-26-25(35-14-24(32-16-35)18-10-12-39-15-18)9-11-31-29(26)36(34-27)20-5-8-22(28(30)38)23(13-20)33-19-3-6-21(37)7-4-19/h5,8-17,19,21,33,37H,3-4,6-7H2,1-2H3,(H2,30,38)/t19-,21-	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	73	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136516 (US8865714, 3) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C27H36N6O4/c1-29-10-2-3-24(29)26(35)31-13-15-33(16-14-31)27(36)28-22-4-6-23(7-5-22)30-11-8-21(9-12-30)25(34)32-17-19-37-20-18-32/h2-7,10,21H,8-9,11-20H2,1H3,(H,28,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	US Patent	n/a	n/a	76	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136522 (US8865714, 9) Show SMILES Cc1nc(C)n(CCC2CCN(CC2)c2ccc(NC(=O)N3CCN(CC3)C(=O)c3cccn3C)cc2)n1 Show InChI InChI=1S/C28H38N8O2/c1-21-29-22(2)36(31-21)16-12-23-10-14-33(15-11-23)25-8-6-24(7-9-25)30-28(38)35-19-17-34(18-20-35)27(37)26-5-4-13-32(26)3/h4-9,13,23H,10-12,14-20H2,1-3H3,(H,30,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	85	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136515 (US8865714, 2) Show SMILES Cn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(O)=O Show InChI InChI=1S/C23H29N5O4/c1-25-10-2-3-20(25)21(29)27-13-15-28(16-14-27)23(32)24-18-4-6-19(7-5-18)26-11-8-17(9-12-26)22(30)31/h2-7,10,17H,8-9,11-16H2,1H3,(H,24,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	86	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518439 (CHEMBL4589294) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3ccsc3)c12 |r,wU:18.18,wD:15.14,(16.28,-29.14,;14.77,-29.47,;13.9,-28.33,;14.3,-30.94,;15.22,-32.18,;14.32,-33.44,;14.8,-34.89,;13.77,-36.04,;14.26,-37.5,;15.77,-37.81,;16.25,-39.28,;15.23,-40.43,;17.76,-39.59,;16.79,-36.65,;18.3,-36.96,;19.32,-35.81,;20.83,-36.12,;21.85,-34.97,;21.37,-33.51,;22.39,-32.36,;19.85,-33.2,;18.83,-34.35,;16.3,-35.2,;12.85,-32.97,;11.51,-33.75,;10.17,-32.98,;10.17,-31.43,;11.5,-30.66,;11.49,-29.13,;12.72,-28.21,;12.24,-26.76,;10.71,-26.77,;10.24,-28.23,;9.8,-25.53,;8.27,-25.53,;7.79,-24.07,;9.02,-23.16,;10.27,-24.06,;12.84,-31.42,)| Show InChI InChI=1S/C29H31N7O2S/c1-17(2)27-26-25(35-14-24(32-16-35)18-10-12-39-15-18)9-11-31-29(26)36(34-27)20-5-8-22(28(30)38)23(13-20)33-19-3-6-21(37)7-4-19/h5,8-17,19,21,33,37H,3-4,6-7H2,1-2H3,(H2,30,38)/t19-,21-	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	87	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518429 (CHEMBL4441171) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3cncnc3)c12 |r,wU:18.18,wD:15.14,(66.02,-30.3,;64.52,-30.63,;63.73,-29.57,;64.05,-32.1,;64.97,-33.34,;64.07,-34.59,;64.55,-36.05,;63.52,-37.2,;64.01,-38.66,;65.51,-38.97,;66,-40.43,;64.98,-41.58,;67.51,-40.74,;66.54,-37.81,;68.05,-38.12,;69.07,-36.96,;70.58,-37.28,;71.59,-36.13,;71.11,-34.67,;72.14,-33.52,;69.6,-34.36,;68.57,-35.51,;66.05,-36.35,;62.6,-34.12,;61.26,-34.9,;59.92,-34.13,;59.92,-32.59,;61.25,-31.82,;61.24,-30.28,;62.47,-29.37,;61.99,-27.91,;60.46,-27.92,;59.99,-29.39,;59.55,-26.69,;60.17,-25.27,;59.26,-24.03,;57.73,-24.2,;57.11,-25.62,;58.03,-26.86,;62.59,-32.58,)| Show InChI InChI=1S/C29H31N9O2/c1-17(2)27-26-25(37-14-24(34-16-37)18-12-31-15-32-13-18)9-10-33-29(26)38(36-27)20-5-8-22(28(30)40)23(11-20)35-19-3-6-21(39)7-4-19/h5,8-17,19,21,35,39H,3-4,6-7H2,1-2H3,(H2,30,40)/t19-,21-	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	91	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM136526 (US8865714, 13) Show SMILES CCn1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)N1CCC(CC1)C(=O)N1CCOCC1 Show InChI InChI=1S/C28H38N6O4/c1-2-30-11-3-4-25(30)27(36)32-14-16-34(17-15-32)28(37)29-23-5-7-24(8-6-23)31-12-9-22(10-13-31)26(35)33-18-20-38-21-19-33/h3-8,11,22H,2,9-10,12-21H2,1H3,(H,29,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	91	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518434 (CHEMBL4513265) Show SMILES Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12 |r,wU:13.12,wD:16.16,(34.18,-30.21,;33.72,-31.67,;34.63,-32.92,;33.73,-34.17,;34.21,-35.62,;33.19,-36.77,;33.67,-38.23,;35.18,-38.54,;35.66,-40,;34.64,-41.16,;37.17,-40.31,;36.2,-37.38,;37.71,-37.69,;38.73,-36.54,;38.24,-35.08,;39.26,-33.93,;40.77,-34.24,;41.8,-33.09,;41.26,-35.7,;40.24,-36.85,;35.71,-35.93,;32.26,-33.7,;30.92,-34.48,;29.59,-33.71,;29.59,-32.17,;30.92,-31.39,;30.91,-29.86,;32.24,-29.09,;32.24,-27.55,;30.9,-26.78,;30.89,-25.24,;29.54,-24.48,;28.21,-25.27,;28.23,-26.81,;29.57,-27.56,;29.58,-29.1,;32.25,-32.16,)| Show InChI InChI=1S/C30H29N5O2/c1-18-29-24(20-15-19-5-2-3-7-26(19)32-17-20)6-4-8-28(29)35(34-18)22-11-14-25(30(31)37)27(16-22)33-21-9-12-23(36)13-10-21/h2-8,11,14-17,21,23,33,36H,9-10,12-13H2,1H3,(H2,31,37)/t21-,23-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518443 (CHEMBL4450667) Show SMILES COc1ccc(cc1)-c1cn(cn1)-c1ccnc2n(nc(C(C)C)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |r,wU:37.41,wD:34.37,(6.93,-22.05,;6.31,-23.46,;7.23,-24.7,;8.76,-24.53,;9.67,-25.76,;9.05,-27.18,;7.53,-27.35,;6.61,-26.12,;9.96,-28.41,;9.49,-29.88,;10.74,-30.77,;11.97,-29.86,;11.49,-28.41,;10.75,-32.31,;9.42,-33.08,;9.42,-34.62,;10.76,-35.4,;12.1,-34.62,;13.57,-35.08,;14.47,-33.83,;13.55,-32.59,;14.02,-31.12,;15.52,-30.79,;13.2,-29.98,;12.09,-33.07,;14.05,-36.54,;13.02,-37.69,;13.51,-39.15,;15.02,-39.46,;15.5,-40.92,;14.48,-42.07,;17.01,-41.23,;16.04,-38.3,;17.55,-38.61,;18.57,-37.45,;20.08,-37.77,;21.1,-36.62,;20.61,-35.16,;21.64,-34.01,;19.1,-34.85,;18.07,-36,;15.55,-36.84,)| Show InChI InChI=1S/C32H35N7O3/c1-19(2)30-29-28(38-17-27(35-18-38)20-4-11-24(42-3)12-5-20)14-15-34-32(29)39(37-30)22-8-13-25(31(33)41)26(16-22)36-21-6-9-23(40)10-7-21/h4-5,8,11-19,21,23,36,40H,6-7,9-10H2,1-3H3,(H2,33,41)/t21-,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	96	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126081 (US8779142, 100) Show SMILES CC(C)c1nn(-c2ccc(cc2C)C(N)=O)c2nccc(-n3cnc(c3)-c3cnn(C)c3)c12 Show InChI InChI=1S/C24H24N8O/c1-14(2)22-21-20(31-12-18(27-13-31)17-10-28-30(4)11-17)7-8-26-24(21)32(29-22)19-6-5-16(23(25)33)9-15(19)3/h5-14H,1-4H3,(H2,25,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124939 (US8765750, Reference Example 12) Show SMILES Fc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Nc1nc2ccc(Br)cc2s1 Show InChI InChI=1S/C19H16BrFN4O2S/c20-13-4-5-15-16(11-13)28-18(22-15)23-19(27)25-8-6-24(7-9-25)17(26)12-2-1-3-14(21)10-12/h1-5,10-11H,6-9H2,(H,22,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	106	n/a	n/a	n/a	n/a	8.0	25
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8865714 (2014) BindingDB Entry DOI: 10.7270/Q2QF8RKC
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124939 (US8765750, Reference Example 12) Show SMILES Fc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Nc1nc2ccc(Br)cc2s1 Show InChI InChI=1S/C19H16BrFN4O2S/c20-13-4-5-15-16(11-13)28-18(22-15)23-19(27)25-8-6-24(7-9-25)17(26)12-2-1-3-14(21)10-12/h1-5,10-11H,6-9H2,(H,22,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	106	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126090 (US8779142, 110) Show SMILES CNc1cc(ccc1C(N)=O)-n1nc(C(C)C)c2c(ccnc12)-n1cnc(c1)-c1cnn(C)c1 Show InChI InChI=1S/C24H25N9O/c1-14(2)22-21-20(32-12-19(28-13-32)15-10-29-31(4)11-15)7-8-27-24(21)33(30-22)16-5-6-17(23(25)34)18(9-16)26-3/h5-14,26H,1-4H3,(H2,25,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126038 (US8779142, 37) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-n3cnc(c3)-c3ccccc3)c12 |wU:15.14,wD:18.18,(-1.81,4.15,;-.3,3.83,;.73,4.98,;.17,2.37,;-.73,1.12,;.17,-.12,;-.3,-1.59,;.73,-2.73,;.25,-4.2,;-1.26,-4.52,;-1.73,-5.98,;-3.24,-6.3,;-.7,-7.13,;-2.29,-3.37,;-3.79,-3.69,;-4.82,-2.55,;-6.33,-2.87,;-7.36,-1.73,;-6.88,-.26,;-7.92,.88,;-5.38,.06,;-4.35,-1.09,;-1.81,-1.91,;1.64,.35,;2.97,-.42,;4.3,.35,;4.3,1.89,;2.97,2.66,;2.97,4.2,;1.72,5.11,;2.2,6.57,;3.74,6.57,;4.22,5.11,;4.64,7.82,;4.02,9.22,;4.92,10.47,;6.46,10.31,;7.08,8.9,;6.18,7.66,;1.64,1.89,)| Show InChI InChI=1S/C31H33N7O2/c1-19(2)29-28-27(37-17-26(34-18-37)20-6-4-3-5-7-20)14-15-33-31(28)38(36-29)22-10-13-24(30(32)40)25(16-22)35-21-8-11-23(39)12-9-21/h3-7,10,13-19,21,23,35,39H,8-9,11-12H2,1-2H3,(H2,32,40)/t21-,23-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	132	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126019 (US8779142, 7) Show SMILES CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2nccc(-c3cccnc3)c12 |wU:15.14,wD:18.18,(-1.58,4.2,;-.07,3.88,;.96,5.03,;.4,2.42,;-.5,1.17,;.4,-.07,;-.07,-1.54,;.96,-2.68,;.48,-4.15,;-1.02,-4.47,;-1.5,-5.93,;-3,-6.25,;-.47,-7.08,;-2.05,-3.32,;-3.56,-3.64,;-4.59,-2.5,;-6.1,-2.82,;-7.13,-1.68,;-6.65,-.21,;-7.68,.93,;-5.14,.11,;-4.11,-1.03,;-1.58,-1.86,;1.87,.4,;3.2,-.37,;4.54,.4,;4.54,1.94,;3.2,2.71,;3.2,4.25,;1.87,5.02,;1.87,6.56,;3.2,7.33,;4.54,6.56,;4.54,5.02,;1.87,1.94,)| Show InChI InChI=1S/C27H30N6O2/c1-16(2)25-24-21(17-4-3-12-29-15-17)11-13-30-27(24)33(32-25)19-7-10-22(26(28)35)23(14-19)31-18-5-8-20(34)9-6-18/h3-4,7,10-16,18,20,31,34H,5-6,8-9H2,1-2H3,(H2,28,35)/t18-,20-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	166	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM126020 (US8779142, 11) Show SMILES COc1cncc(c1)-c1ccnc2n(nc(C(C)C)c12)-c1ccc(C(N)=O)c(N[C@H]2CC[C@H](O)CC2)c1 |wU:29.31,wD:32.35,(.4,8.79,;.4,7.25,;1.73,6.48,;3.07,7.25,;4.4,6.48,;4.4,4.94,;3.07,4.17,;1.73,4.94,;3.07,2.63,;4.4,1.86,;4.4,.32,;3.07,-.45,;1.73,.32,;.27,-.16,;-.64,1.09,;.27,2.33,;-.21,3.8,;-1.71,4.12,;.82,4.94,;1.73,1.86,;-.21,-1.62,;.82,-2.77,;.35,-4.23,;-1.16,-4.55,;-1.64,-6.02,;-3.14,-6.34,;-.61,-7.16,;-2.19,-3.41,;-3.7,-3.73,;-4.73,-2.58,;-6.23,-2.9,;-7.26,-1.76,;-6.79,-.29,;-7.82,.85,;-5.28,.03,;-4.25,-1.12,;-1.71,-1.94,)| Show InChI InChI=1S/C28H32N6O3/c1-16(2)26-25-22(17-12-21(37-3)15-30-14-17)10-11-31-28(25)34(33-26)19-6-9-23(27(29)36)24(13-19)32-18-4-7-20(35)8-5-18/h6,9-16,18,20,32,35H,4-5,7-8H2,1-3H3,(H2,29,36)/t18-,20-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair
Hematopoietic prostaglandin D synthase (Homo sapiens (Human))	BDBM124931 (US8765750, Reference Example 4) Show SMILES O=C(NC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1)N1CCN(CC1)C(=O)c1cccs1 Show InChI InChI=1S/C28H38N6O4S/c35-26(29-9-12-31-17-19-38-20-18-31)22-3-5-24(6-4-22)32-10-7-23(8-11-32)30-28(37)34-15-13-33(14-16-34)27(36)25-2-1-21-39-25/h1-6,21,23H,7-20H2,(H,29,35)(H,30,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	201	n/a	n/a	n/a	n/a	8.0	n/a
Taiho Pharmaceutical Co., Ltd. US Patent					Assay Description The test was carried out according to the method of Urade, Y. et al. (J. Biol. Chem., 262, 3820-3825, (1987)). More specifically, the reaction mixtur...				US Patent US8765750 (2014) BindingDB Entry DOI: 10.7270/Q2862F43
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50518427 (CHEMBL4562468) Show SMILES CC(C)c1nn(-c2ccc(cc2)C(N)=O)c2nccc(-n3cnc(c3)-c3cnn(C)c3)c12 Show InChI InChI=1S/C23H22N8O/c1-14(2)21-20-19(30-12-18(26-13-30)16-10-27-29(3)11-16)8-9-25-23(20)31(28-21)17-6-4-15(5-7-17)22(24)32/h4-14H,1-3H3,(H2,24,32)	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	204	n/a	n/a	n/a	n/a	n/a	n/a
Taiho Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldana...				J Med Chem 62: 531-551 (2019) Article DOI: 10.1021/acs.jmedchem.8b01085 BindingDB Entry DOI: 10.7270/Q26M3B6N
					More data for this Ligand-Target Pair

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