Compile Data Set for Download or QSAR

Found 277 hits with Last Name = 'patel' and Initial = 'hj'   

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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329839 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C31H29NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h5-9,11,13-15H,3-4,10,12,16-17H2,1-2H3,(H,34,35)(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.110	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329851 (3-(3-carboxybenzyl)-1-((6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2ccccc12 Show InChI InChI=1S/C28H23NO7/c1-2-17-12-23-24(36-15-35-23)13-19(17)14-29-22-9-4-3-8-20(22)26(30)21(25(29)28(33)34)11-16-6-5-7-18(10-16)27(31)32/h3-10,12-13H,2,11,14-15H2,1H3,(H,31,32)(H,33,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.690	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329843 (6-Butoxy-3-(3-carboxybenzyl)-1-[(6-ethylbenzo[d][1...) Show SMILES CCCCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C32H31NO8/c1-3-5-11-39-23-9-10-26-24(16-23)30(34)25(13-19-7-6-8-21(12-19)31(35)36)29(32(37)38)33(26)17-22-15-28-27(40-18-41-28)14-20(22)4-2/h6-10,12,14-16H,3-5,11,13,17-18H2,1-2H3,(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.44	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329844 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC(C)C)ccc12 Show InChI InChI=1S/C32H31NO8/c1-4-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18(2)3)14-24(26)30(34)25(29(33)32(37)38)11-19-6-5-7-21(10-19)31(35)36/h5-10,12-14,18H,4,11,15-17H2,1-3H3,(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329838 (3-(3-Carboxybenzyl)-6-ethoxy-1-[(6-ethylbenzo[d][1...) Show SMILES CCOc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C30H27NO8/c1-3-18-12-25-26(39-16-38-25)13-20(18)15-31-24-9-8-21(37-4-2)14-22(24)28(32)23(27(31)30(35)36)11-17-6-5-7-19(10-17)29(33)34/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H,33,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329848 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCCCO)ccc12 Show InChI InChI=1S/C31H29NO9/c1-2-19-13-26-27(41-17-40-26)14-21(19)16-32-25-8-7-22(39-10-4-9-33)15-23(25)29(34)24(28(32)31(37)38)12-18-5-3-6-20(11-18)30(35)36/h3,5-8,11,13-15,33H,2,4,9-10,12,16-17H2,1H3,(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329845 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCC(C)Oc1ccc2n(Cc3cc4OCOc4cc3CC)c(C(O)=O)c(Cc3cccc(c3)C(O)=O)c(=O)c2c1 Show InChI InChI=1S/C32H31NO8/c1-4-18(3)41-23-9-10-26-24(15-23)30(34)25(12-19-7-6-8-21(11-19)31(35)36)29(32(37)38)33(26)16-22-14-28-27(39-17-40-28)13-20(22)5-2/h6-11,13-15,18H,4-5,12,16-17H2,1-3H3,(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329840 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OC(C)C)ccc12 Show InChI InChI=1S/C31H29NO8/c1-4-19-12-26-27(39-16-38-26)13-21(19)15-32-25-9-8-22(40-17(2)3)14-23(25)29(33)24(28(32)31(36)37)11-18-6-5-7-20(10-18)30(34)35/h5-10,12-14,17H,4,11,15-16H2,1-3H3,(H,34,35)(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13.5	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329842 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCOC)ccc12 Show InChI InChI=1S/C30H27NO9/c1-3-18-11-25-26(40-16-39-25)12-20(18)14-31-24-8-7-21(38-15-37-2)13-22(24)28(32)23(27(31)30(35)36)10-17-5-4-6-19(9-17)29(33)34/h4-9,11-13H,3,10,14-16H2,1-2H3,(H,33,34)(H,35,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24.4	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329850 ((R)-3-Amino-4-[(S)-2-((R)-1-{(S)-1-[(R)-1-(1H-indo...) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C |r| Show InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/t21-,22+,23-,24-,26+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24.8	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endoplasmin (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					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
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329841 (6-(Allyloxy)-3-(3-carboxybenzyl)-1-[(6-ethylbenzo[...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC=C)ccc12 Show InChI InChI=1S/C31H27NO8/c1-3-10-38-22-8-9-25-23(15-22)29(33)24(12-18-6-5-7-20(11-18)30(34)35)28(31(36)37)32(25)16-21-14-27-26(39-17-40-27)13-19(21)4-2/h3,5-9,11,13-15H,1,4,10,12,16-17H2,2H3,(H,34,35)(H,36,37)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38.1	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329837 (3-(3-Carboxybenzyl)-1-[(6-ethylbenzo[d][1,3]dioxol...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(O)ccc12 Show InChI InChI=1S/C28H23NO8/c1-2-16-10-23-24(37-14-36-23)11-18(16)13-29-22-7-6-19(30)12-20(22)26(31)21(25(29)28(34)35)9-15-4-3-5-17(8-15)27(32)33/h3-8,10-12,30H,2,9,13-14H2,1H3,(H,32,33)(H,34,35)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38.9	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90beta (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-alpha (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 MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
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)
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50087811 (CHEMBL3426785) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2N(C)C)nc2c(N)ncnc12 Show InChI InChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087810 (CHEMBL3426784 | US10428068, Compound 52 | US108440...) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2I)nc2c(N)nccc12 Show InChI InChI=1S/C19H22IN5O2S/c1-11(2)22-5-3-7-25-13-4-6-23-18(21)17(13)24-19(25)28-16-9-15-14(8-12(16)20)26-10-27-15/h4,6,8-9,11,22H,3,5,7,10H2,1-2H3,(H2,21,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329846 (3-(3-Carboxybenzyl)-6-(cyclopropylmethoxy)-1-[(6-e...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC3CC3)ccc12 Show InChI InChI=1S/C32H29NO8/c1-2-20-12-27-28(41-17-40-27)13-22(20)15-33-26-9-8-23(39-16-18-6-7-18)14-24(26)30(34)25(29(33)32(37)38)11-19-4-3-5-21(10-19)31(35)36/h3-5,8-10,12-14,18H,2,6-7,11,15-17H2,1H3,(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	116	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50165316 (8-(2,4-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)cc3Cl)nc12 Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
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 (Homo sapiens (Human))	BDBM50165315 (9-Pent-4-ynyl-8-(2,4,5-trichloro-phenylsulfanyl)-9...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)c(Cl)cc3Cl)nc12 Show InChI InChI=1S/C16H12Cl3N5S/c1-2-3-4-5-24-15-13(14(20)21-8-22-15)23-16(24)25-12-7-10(18)9(17)6-11(12)19/h1,6-8H,3-5H2,(H2,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					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)
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
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Endoplasmin (Homo sapiens (Human))	BDBM50087721 (CHEMBL3426781) Show SMILES CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc12 Show InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-4-3-5-25-16-14(15(20)22-9-23-16)24-17(25)26-13-7-11(18)6-12(19)8-13/h6-10,21H,3-5H2,1-2H3,(H2,20,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087447 (CHEMBL3426734) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)cc(Br)c3)nc12 Show InChI InChI=1S/C16H13BrClN5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	240	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50165268 (8-(3,5-Dichloro-phenylsulfanyl)-9-pent-4-ynyl-9H-p...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Cl)cc(Cl)c3)nc12 Show InChI InChI=1S/C16H13Cl2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087811 (CHEMBL3426785) Show SMILES CC(C)NCCCn1c(Sc2cc3OCOc3cc2N(C)C)nc2c(N)ncnc12 Show InChI InChI=1S/C20H27N7O2S/c1-12(2)22-6-5-7-27-19-17(18(21)23-10-24-19)25-20(27)30-16-9-15-14(28-11-29-15)8-13(16)26(3)4/h8-10,12,22H,5-7,11H2,1-4H3,(H2,21,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	265	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endothelin-1 receptor (Homo sapiens (Human))	BDBM50329849 (3-(3-Carboxybenzyl)-6-(carboxymethoxy)-1-[(6-ethyl...) Show SMILES CCc1cc2OCOc2cc1Cn1c(C(O)=O)c(Cc2cccc(c2)C(O)=O)c(=O)c2cc(OCC(O)=O)ccc12 Show InChI InChI=1S/C30H25NO10/c1-2-17-10-24-25(41-15-40-24)11-19(17)13-31-23-7-6-20(39-14-26(32)33)12-21(23)28(34)22(27(31)30(37)38)9-16-4-3-5-18(8-16)29(35)36/h3-8,10-12H,2,9,13-15H2,1H3,(H,32,33)(H,35,36)(H,37,38)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	285	n/a	n/a	n/a	n/a	n/a	n/a
St. John's University Curated by ChEMBL					Assay Description Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CCL-81 cells monolayer				Bioorg Med Chem Lett 20: 6840-4 (2010) Article DOI: 10.1016/j.bmcl.2010.08.074 BindingDB Entry DOI: 10.7270/Q2X34XPP
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087454 (CHEMBL3426741) Show SMILES Nc1ncnc2n(CCC#C)c(Sc3cc(Cl)cc(Cl)c3)nc12 Show InChI InChI=1S/C15H11Cl2N5S/c1-2-3-4-22-14-12(13(18)19-8-20-14)21-15(22)23-11-6-9(16)5-10(17)7-11/h1,5-8H,3-4H2,(H2,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	287	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087448 (CHEMBL3426735) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(Br)cc(Br)c3)nc12 Show InChI InChI=1S/C16H13Br2N5S/c1-2-3-4-5-23-15-13(14(19)20-9-21-15)22-16(23)24-12-7-10(17)6-11(18)8-12/h1,6-9H,3-5H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087575 (CHEMBL3426763) Show SMILES Nc1ncnc2n(CCCC#C)c(nc12)C(=O)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C17H13Cl2N5O/c1-2-3-4-7-24-16-13(15(20)21-9-22-16)23-17(24)14(25)11-6-5-10(18)8-12(11)19/h1,5-6,8-9H,3-4,7H2,(H2,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50165295 (8-(2-Chloro-phenylsulfanyl)-9-pent-4-ynyl-9H-purin...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccccc3Cl)nc12 Show InChI InChI=1S/C16H14ClN5S/c1-2-3-6-9-22-15-13(14(18)19-10-20-15)21-16(22)23-12-8-5-4-7-11(12)17/h1,4-5,7-8,10H,3,6,9H2,(H2,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087524 (CHEMBL3426756) Show SMILES Nc1ncnc2n(CCC#C)c(Sc3ccc(Cl)cc3Cl)nc12 Show InChI InChI=1S/C15H11Cl2N5S/c1-2-3-6-22-14-12(13(18)19-8-20-14)21-15(22)23-11-5-4-9(16)7-10(11)17/h1,4-5,7-8H,3,6H2,(H2,18,19,20)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087445 (CHEMBL3426733) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Br)cc3Cl)nc12 Show InChI InChI=1S/C16H13BrClN5S/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087720 (CHEMBL3426780) Show SMILES CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc12 Show InChI InChI=1S/C17H20Cl2N6S/c1-10(2)21-6-3-7-25-16-14(15(20)22-9-23-16)24-17(25)26-13-5-4-11(18)8-12(13)19/h4-5,8-10,21H,3,6-7H2,1-2H3,(H2,20,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087507 (CHEMBL3426748) Show SMILES Nc1ncnc2n(CCCC#N)c(Sc3cc(Cl)cc(Cl)c3)nc12 Show InChI InChI=1S/C15H12Cl2N6S/c16-9-5-10(17)7-11(6-9)24-15-22-12-13(19)20-8-21-14(12)23(15)4-2-1-3-18/h5-8H,1-2,4H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	429	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087452 (CHEMBL3426739) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3ccc(Cl)c(Cl)c3Cl)nc12 Show InChI InChI=1S/C16H12Cl3N5S/c1-2-3-4-7-24-15-13(14(20)21-8-22-15)23-16(24)25-10-6-5-9(17)11(18)12(10)19/h1,5-6,8H,3-4,7H2,(H2,20,21,22)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50165265 (8-(2-Chloro-5-trifluoromethyl-phenylsulfanyl)-9-pe...) Show SMILES Nc1ncnc2n(CCCC#C)c(Sc3cc(ccc3Cl)C(F)(F)F)nc12 Show InChI InChI=1S/C17H13ClF3N5S/c1-2-3-4-7-26-15-13(14(22)23-9-24-15)25-16(26)27-12-8-10(17(19,20)21)5-6-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,22,23,24)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087573 (CHEMBL3426761) Show SMILES Nc1ncnc2n(CCCC#C)c(Oc3ccc(Cl)cc3Cl)nc12 Show InChI InChI=1S/C16H13Cl2N5O/c1-2-3-4-7-23-15-13(14(19)20-9-21-15)22-16(23)24-12-6-5-10(17)8-11(12)18/h1,5-6,8-9H,3-4,7H2,(H2,19,20,21)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50087504 (CHEMBL3426745) Show SMILES Nc1ncnc2n(CCCC(F)(F)F)c(Sc3cc(Cl)cc(Cl)c3)nc12 Show InChI InChI=1S/C15H12Cl2F3N5S/c16-8-4-9(17)6-10(5-8)26-14-24-11-12(21)22-7-23-13(11)25(14)3-1-2-15(18,19)20/h4-7H,1-3H2,(H2,21,22,23)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	502	n/a	n/a	n/a	n/a	n/a	n/a
Sloan-Kettering Curated by ChEMBL					Assay Description Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay				J Med Chem 58: 3922-43 (2015) Article DOI: 10.1021/acs.jmedchem.5b00197 BindingDB Entry DOI: 10.7270/Q2CC12DD
					More data for this Ligand-Target Pair

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