Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'rodina' and Initial = 'a'   

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
Endoplasmin (Canis familiaris)	BDBM20732 ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...) Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC |r,w:16.16,6.6,t:28| 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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50439621 (GANETESPIB | STA-9090) Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM15359 ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM20926 (5-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-N-ethyl-4-...) Show SMILES CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O Show InChI InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439621 (GANETESPIB | STA-9090) Show SMILES CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3n(C)ccc3c2)c(O)cc1O Show InChI InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM20800 (2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...) Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Canis familiaris)	BDBM20800 (2-amino-6-halopurine analogue, 20 | 6-chloro-9-[(4...) Show SMILES COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C Show InChI InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	124	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50439622 (CHEMBL2419346 | US10035797, Compound 111 | US10428...) Show SMILES CN(C)c1cc2OCOc2cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C Show InChI InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50180302 (8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isop...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12 Show InChI InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	205	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Canis familiaris)	BDBM50378702 (CHEMBL560895 | SNX-2112) Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	578	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15381 (8-(2-chloro-3,4,5-trimethoxybenzyl)-2-fluoro-9-pen...) Show SMILES COc1cc(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c(Cl)c(OC)c1OC Show InChI InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM20732 ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,...) Show SMILES CO[C@H]1CC(C)=Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2OC |r,w:16.16,6.6,t:28| 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/h8-11,13-14,17,22-24,26,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8?,15-11?,16-9?,18-13+/t17-,22-,23-,24+,26-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	661	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50378702 (CHEMBL560895 | SNX-2112) Show SMILES CC1(C)Cc2c(c(nn2-c2ccc(C(N)=O)c(NC3CCC(O)CC3)c2)C(F)(F)F)C(=O)C1 Show InChI InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14-	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	726	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM15359 ((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-...) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CC=C |r,w:16.16,38.39,t:28| Show InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-12,15-17,19,24-25,27,29,35-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9?,18-10?,20-15+,33-12?/t17-,19+,24+,25+,27-,29+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439622 (CHEMBL2419346 | US10035797, Compound 111 | US10428...) Show SMILES CN(C)c1cc2OCOc2cc1Sc1nc2c(N)nccc2n1CCNCC(C)(C)C Show InChI InChI=1S/C22H30N6O2S/c1-22(2,3)12-24-8-9-28-14-6-7-25-20(23)19(14)26-21(28)31-18-11-17-16(29-13-30-17)10-15(18)27(4)5/h6-7,10-11,24H,8-9,12-13H2,1-5H3,(H2,23,25)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50366480 (ADENOSINE TRIPHOSPHATE | ATP) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.24E+3	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Canis familiaris)	BDBM50368125 (ADENOSINE DIPHOSPHATE | ADP) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.14E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM15236 (3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...) Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.35E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50366480 (ADENOSINE TRIPHOSPHATE | ATP) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50368125 (ADENOSINE DIPHOSPHATE | ADP) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic a...				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496452 (CHEMBL3128272) Show SMILES COc1nc(nc(OC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCCCC1 Show InChI InChI=1S/C18H23N7O3S/c1-4-13(26)21-12-10-11(19)20-18(22-12)29-14-15(27-2)23-17(24-16(14)28-3)25-8-6-5-7-9-25/h4,10H,1,5-9H2,2-3H3,(H3,19,20,21,22,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496447 (CHEMBL3128276) Show SMILES COc1nc(nc(OC)c1Sc1nccc(NC(=O)C=C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C18H23N7O3S/c1-5-13(26)20-12-6-7-19-18(21-12)29-14-15(27-3)22-17(23-16(14)28-4)25-10-8-24(2)9-11-25/h5-7H,1,8-11H2,2-4H3,(H,19,20,21,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496455 (CHEMBL3128284) Show SMILES COc1nc(nc(OC)c1Sc1cccc(NC(=O)C=C)c1)N1CCOCC1 Show InChI InChI=1S/C19H22N4O4S/c1-4-15(24)20-13-6-5-7-14(12-13)28-16-17(25-2)21-19(22-18(16)26-3)23-8-10-27-11-9-23/h4-7,12H,1,8-11H2,2-3H3,(H,20,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496454 (CHEMBL3128287) Show SMILES COc1nc(nc(OC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCN(CCOCCOCCOCCO)CC1 Show InChI InChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-2)30-24(31-23(21)37-3)33-7-5-32(6-8-33)9-11-38-13-15-40-16-14-39-12-10-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496453 (CHEMBL3128270) Show SMILES COc1nc(nc(OC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C18H24N8O3S/c1-5-13(27)21-12-10-11(19)20-18(22-12)30-14-15(28-3)23-17(24-16(14)29-4)26-8-6-25(2)7-9-26/h5,10H,1,6-9H2,2-4H3,(H3,19,20,21,22,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496451 (CHEMBL3128273) Show SMILES CCOc1nc(nc(OCC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C20H28N8O3S/c1-5-15(29)23-14-12-13(21)22-20(24-14)32-16-17(30-6-2)25-19(26-18(16)31-7-3)28-10-8-27(4)9-11-28/h5,12H,1,6-11H2,2-4H3,(H3,21,22,23,24,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496450 (CHEMBL3128275) Show SMILES CCOc1nc(nc(OCC)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCCCC1 Show InChI InChI=1S/C20H27N7O3S/c1-4-15(28)23-14-12-13(21)22-20(24-14)31-16-17(29-5-2)25-19(26-18(16)30-6-3)27-10-8-7-9-11-27/h4,12H,1,5-11H2,2-3H3,(H3,21,22,23,24,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496444 (CHEMBL3128288) Show SMILES COc1nc(nc(OCCOCCOCCOCCO)c1Sc1nc(N)cc(NC(=O)C=C)n1)N1CCN(C)CC1 Show InChI InChI=1S/C25H38N8O7S/c1-4-20(35)28-19-17-18(26)27-25(29-19)41-21-22(36-3)30-24(33-7-5-32(2)6-8-33)31-23(21)40-16-15-39-14-13-38-12-11-37-10-9-34/h4,17,34H,1,5-16H2,2-3H3,(H3,26,27,28,29,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496445 (CHEMBL3128279) Show SMILES COc1nc(nc(OC)c1Sc1nccc(NC(=O)C=C)n1)N1CCCC1 Show InChI InChI=1S/C17H20N6O3S/c1-4-12(24)19-11-7-8-18-17(20-11)27-13-14(25-2)21-16(22-15(13)26-3)23-9-5-6-10-23/h4,7-8H,1,5-6,9-10H2,2-3H3,(H,18,19,20,24)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496446 (CHEMBL3128285) Show SMILES CN1CCN(CC1)c1nc(C)c(Sc2nccc(NC(=O)C=C)n2)c(C)n1 Show InChI InChI=1S/C18H23N7OS/c1-5-15(26)22-14-6-7-19-18(23-14)27-16-12(2)20-17(21-13(16)3)25-10-8-24(4)9-11-25/h5-7H,1,8-11H2,2-4H3,(H,19,22,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496448 (CHEMBL3128291) Show SMILES CN1CCN(CC1)c1nc(C)c(Sc2nccc(NC(=O)C(C)=C)n2)c(C)n1 Show InChI InChI=1S/C19H25N7OS/c1-12(2)17(27)23-15-6-7-20-19(24-15)28-16-13(3)21-18(22-14(16)4)26-10-8-25(5)9-11-26/h6-7H,1,8-11H2,2-5H3,(H,20,23,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50496449 (CHEMBL3128282) Show SMILES COc1nc(N)nc(OC)c1Sc1nc(N)cc(NC(=O)C=C)n1 Show InChI InChI=1S/C13H15N7O3S/c1-4-8(21)17-7-5-6(14)16-13(18-7)24-9-10(22-2)19-12(15)20-11(9)23-3/h4-5H,1H2,2-3H3,(H2,15,19,20)(H3,14,16,17,18,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Displacement of GM-cy3B from Hsp90 in human SKBR3 cells after 24 hrs by fluorescence polarization assay				J Med Chem 57: 1188-207 (2014) Article DOI: 10.1021/jm401551n BindingDB Entry DOI: 10.7270/Q21J9DRP
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439625 (CHEMBL2419341) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCCCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O |r,w:16.16,38.39,c:61,64,67,t:28| Show InChI InChI=1S/C63H78N6O13S/c1-34-26-42-54(48(70)33-45(56(42)73)67-60(74)35(2)14-13-15-51(79-9)57(82-61(64)75)37(4)28-36(3)55(72)52(27-34)80-10)66-23-12-11-22-65-53(71)30-38-16-18-46-43(29-38)62(5,6)58-40-32-41-50(81-49(40)20-24-68(46)58)21-25-69-47-19-17-39(83(76,77)78)31-44(47)63(7,8)59(41)69/h13-19,23,28-29,31-34,36,49-52,55,57,72H,11-12,20-22,24-27,30H2,1-10H3,(H6-,64,65,67,70,71,73,74,75,76,77,78)/b15-13?,35-14?,37-28+,66-23?/t34-,36+,49?,50?,51+,52+,55-,57+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human Trap-1 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439623 (CHEMBL2419342) Show SMILES Nc1ncnc2n(CCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)c(Sc3cc4OCOc4cc3I)nc12 |(19.6,-8.98,;19.61,-10.53,;18.28,-11.3,;18.27,-12.85,;19.61,-13.62,;20.94,-12.85,;22.42,-13.33,;22.46,-14.87,;21.14,-15.68,;21.18,-17.22,;19.87,-18.02,;19.91,-19.56,;18.6,-20.37,;21.26,-20.3,;21.3,-21.84,;19.99,-22.63,;20.03,-24.17,;21.38,-24.92,;22.64,-24.21,;22.65,-22.56,;24.18,-24.21,;24.94,-22.88,;24.94,-25.54,;21.42,-26.46,;20.11,-27.26,;18.77,-26.54,;17.45,-27.34,;17.5,-28.88,;16.19,-29.69,;18.84,-29.6,;20.15,-28.8,;21.51,-29.54,;22.82,-28.71,;24.17,-29.44,;25.47,-28.63,;26.83,-29.36,;25.42,-27.09,;23.95,-26.54,;22.77,-27.18,;23.34,-12.07,;24.88,-12.07,;25.65,-10.73,;27.19,-10.74,;27.96,-9.41,;29.47,-9.09,;29.63,-7.55,;28.22,-6.92,;27.19,-8.07,;25.64,-8.07,;24.88,-9.41,;23.34,-9.41,;22.42,-10.81,;20.94,-11.3,)| Show InChI InChI=1S/C36H26IN7O7S2/c37-24-13-27-28(50-16-49-27)14-29(24)53-36-43-31-32(38)40-15-41-33(31)44(36)9-1-8-39-35(52)42-17-2-5-20(23(10-17)34(47)48)30-21-6-3-18(45)11-25(21)51-26-12-19(46)4-7-22(26)30/h2-7,10-15,45H,1,8-9,16H2,(H,47,48)(H2,38,40,41)(H2,39,42,52)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human Trap-1 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Heat shock protein 75 kDa, mitochondrial (Homo sapiens (Human))	BDBM50439624 (CHEMBL1910764) Show SMILES CC(C)N(CCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(24.17,-3.37,;24.17,-4.91,;25.5,-5.68,;22.84,-5.68,;21.5,-4.92,;21.5,-3.38,;20.16,-2.61,;20.16,-1.07,;21.08,.17,;22.62,.16,;23.39,1.49,;24.93,1.47,;25.71,2.81,;27.21,3.11,;27.38,4.64,;25.98,5.28,;24.95,4.14,;23.4,4.14,;22.63,2.82,;21.09,2.82,;20.17,1.42,;18.71,.95,;17.4,1.72,;17.41,3.26,;16.08,.96,;16.07,-.57,;17.39,-1.34,;18.7,-.59,;22.84,-7.22,;21.5,-8,;24.17,-7.99,;24.17,-9.53,;22.84,-10.31,;22.84,-11.85,;24.17,-12.61,;25.51,-11.84,;25.51,-10.3,;27.04,-11.84,;27.82,-13.17,;27.81,-10.5,;24.17,-14.14,;22.84,-14.92,;21.5,-14.15,;20.17,-14.93,;20.17,-16.47,;18.84,-17.24,;21.51,-17.24,;22.83,-16.47,;24.17,-17.24,;25.51,-16.46,;26.84,-17.23,;28.17,-16.46,;29.5,-17.23,;28.17,-14.92,;26.84,-14.15,;25.51,-14.92,)| Show InChI InChI=1S/C39H32IN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to recombinant human Trap-1 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50439625 (CHEMBL2419341) Show SMILES CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)C(C)=CC=C[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2N=CCCCNC(=O)Cc1ccc2N3CCC4OC5CC[N+]6=C(C5=CC4=C3C(C)(C)c2c1)C(C)(C)c1cc(ccc61)S([O-])(=O)=O |r,w:16.16,38.39,c:61,64,67,t:28| Show InChI InChI=1S/C63H78N6O13S/c1-34-26-42-54(48(70)33-45(56(42)73)67-60(74)35(2)14-13-15-51(79-9)57(82-61(64)75)37(4)28-36(3)55(72)52(27-34)80-10)66-23-12-11-22-65-53(71)30-38-16-18-46-43(29-38)62(5,6)58-40-32-41-50(81-49(40)20-24-68(46)58)21-25-69-47-19-17-39(83(76,77)78)31-44(47)63(7,8)59(41)69/h13-19,23,28-29,31-34,36,49-52,55,57,72H,11-12,20-22,24-27,30H2,1-10H3,(H6-,64,65,67,70,71,73,74,75,76,77,78)/b15-13?,35-14?,37-28+,66-23?/t34-,36+,49?,50?,51+,52+,55-,57+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to dog Grp94 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50439624 (CHEMBL1910764) Show SMILES CC(C)N(CCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)ncnc12)C(=S)Nc1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(24.17,-3.37,;24.17,-4.91,;25.5,-5.68,;22.84,-5.68,;21.5,-4.92,;21.5,-3.38,;20.16,-2.61,;20.16,-1.07,;21.08,.17,;22.62,.16,;23.39,1.49,;24.93,1.47,;25.71,2.81,;27.21,3.11,;27.38,4.64,;25.98,5.28,;24.95,4.14,;23.4,4.14,;22.63,2.82,;21.09,2.82,;20.17,1.42,;18.71,.95,;17.4,1.72,;17.41,3.26,;16.08,.96,;16.07,-.57,;17.39,-1.34,;18.7,-.59,;22.84,-7.22,;21.5,-8,;24.17,-7.99,;24.17,-9.53,;22.84,-10.31,;22.84,-11.85,;24.17,-12.61,;25.51,-11.84,;25.51,-10.3,;27.04,-11.84,;27.82,-13.17,;27.81,-10.5,;24.17,-14.14,;22.84,-14.92,;21.5,-14.15,;20.17,-14.93,;20.17,-16.47,;18.84,-17.24,;21.51,-17.24,;22.83,-16.47,;24.17,-17.24,;25.51,-16.46,;26.84,-17.23,;28.17,-16.46,;29.5,-17.23,;28.17,-14.92,;26.84,-14.15,;25.51,-14.92,)| Show InChI InChI=1S/C39H32IN7O7S2/c1-19(2)46(10-3-11-47-36-34(35(41)42-17-43-36)45-39(47)56-32-16-31-30(15-27(32)40)52-18-53-31)38(55)44-20-4-7-23(26(12-20)37(50)51)33-24-8-5-21(48)13-28(24)54-29-14-22(49)6-9-25(29)33/h4-9,12-17,19,48H,3,10-11,18H2,1-2H3,(H,44,55)(H,50,51)(H2,41,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to dog Grp94 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair
Endoplasmin (Canis familiaris)	BDBM50439623 (CHEMBL2419342) Show SMILES Nc1ncnc2n(CCCNC(=S)Nc3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)c(Sc3cc4OCOc4cc3I)nc12 |(19.6,-8.98,;19.61,-10.53,;18.28,-11.3,;18.27,-12.85,;19.61,-13.62,;20.94,-12.85,;22.42,-13.33,;22.46,-14.87,;21.14,-15.68,;21.18,-17.22,;19.87,-18.02,;19.91,-19.56,;18.6,-20.37,;21.26,-20.3,;21.3,-21.84,;19.99,-22.63,;20.03,-24.17,;21.38,-24.92,;22.64,-24.21,;22.65,-22.56,;24.18,-24.21,;24.94,-22.88,;24.94,-25.54,;21.42,-26.46,;20.11,-27.26,;18.77,-26.54,;17.45,-27.34,;17.5,-28.88,;16.19,-29.69,;18.84,-29.6,;20.15,-28.8,;21.51,-29.54,;22.82,-28.71,;24.17,-29.44,;25.47,-28.63,;26.83,-29.36,;25.42,-27.09,;23.95,-26.54,;22.77,-27.18,;23.34,-12.07,;24.88,-12.07,;25.65,-10.73,;27.19,-10.74,;27.96,-9.41,;29.47,-9.09,;29.63,-7.55,;28.22,-6.92,;27.19,-8.07,;25.64,-8.07,;24.88,-9.41,;23.34,-9.41,;22.42,-10.81,;20.94,-11.3,)| Show InChI InChI=1S/C36H26IN7O7S2/c37-24-13-27-28(50-16-49-27)14-29(24)53-36-43-31-32(38)40-15-41-33(31)44(36)9-1-8-39-35(52)42-17-2-5-20(23(10-17)34(47)48)30-21-6-3-18(45)11-25(21)51-26-12-19(46)4-7-22(26)30/h2-7,10-15,45H,1,8-9,16H2,(H,47,48)(H2,38,40,41)(H2,39,42,52)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a
Memorial Sloan-Kettering Cancer Center Curated by ChEMBL					Assay Description Binding affinity to dog Grp94 by fluorescence polarization assay				J Med Chem 56: 6803-18 (2013) Article DOI: 10.1021/jm400619b BindingDB Entry DOI: 10.7270/Q2PN972K
					More data for this Ligand-Target Pair