Compile Data Set for Download or QSAR

Found 379 hits with Last Name = 'stamos' and Initial = 'd'   

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
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077906 (CHEMBL3305901) Show SMILES CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ncc(cc2C1)C(F)(F)F Show InChI InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.550	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077924 (CHEMBL3417124) Show SMILES COc1cc2CCC(N[C@@H]3CC[C@](C3)(C(C)C)C(=O)N3CCc4ccc(cc4C3)C(F)(F)F)c2cc1OC |r| Show InChI InChI=1S/C30H37F3N2O3/c1-18(2)29(28(36)35-12-10-19-5-7-22(30(31,32)33)13-21(19)17-35)11-9-23(16-29)34-25-8-6-20-14-26(37-3)27(38-4)15-24(20)25/h5,7,13-15,18,23,25,34H,6,8-12,16-17H2,1-4H3/t23-,25?,29+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077980 (CHEMBL3417117) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Cl)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32ClF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077912 (CHEMBL3417231) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CC(C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18?,23-,26?,28+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077991 (CHEMBL3417237) Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1C[C@@H](C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18-,23-,26+,28+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077986 (CHEMBL3417111) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2ccccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H33F3N2O/c1-18(2)27(13-11-23(16-27)32-25-10-8-20-5-3-4-6-24(20)25)26(34)33-14-12-19-7-9-22(28(29,30)31)15-21(19)17-33/h3-7,9,15,18,23,25,32H,8,10-14,16-17H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077972 (CHEMBL3417118) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077908 (CHEMBL3417235) Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@@H]1CCc2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32BrF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25-,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003870 (CHEMBL3235355) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCOCC1 Show InChI InChI=1S/C25H30N2O3/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-4-7-26-24(29)23(17)19(11-18)16-5-8-30-9-6-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077913 (CHEMBL3417230) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CC(C)c2ccccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C29H35F3N2O/c1-18(2)28(12-10-23(16-28)33-26-14-19(3)24-6-4-5-7-25(24)26)27(35)34-13-11-20-8-9-22(29(30,31)32)15-21(20)17-34/h4-9,15,18-19,23,26,33H,10-14,16-17H2,1-3H3/t19?,23-,26?,28+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440552 (CHEMBL2426340) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C27H29BrF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-3-17-11-20(28)4-5-22(17)23)24(37)35-14-16-9-18(26(29,30)31)12-19(10-16)27(32,33)34/h4-5,9-12,15,21,23,36H,3,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440556 (CHEMBL2426334) Show SMILES COc1cc2CCC(N[C@@H]3CC[C@](C3)(C(C)C)C(=O)NCc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c2cc1OC |r| Show InChI InChI=1S/C29H34F6N2O3/c1-16(2)27(26(38)36-15-17-9-19(28(30,31)32)12-20(10-17)29(33,34)35)8-7-21(14-27)37-23-6-5-18-11-24(39-3)25(40-4)13-22(18)23/h9-13,16,21,23,37H,5-8,14-15H2,1-4H3,(H,36,38)/t21-,23?,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24617 (3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1ccn(C)c(=O)c1)-c1ncccc1F Show InChI InChI=1S/C21H19FN6O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18/h4-11H,3H2,1-2H3,(H3,23,25,26,27,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24615 (Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1 Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24614 (3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cncnc1)-n1cccn1 Show InChI InChI=1S/C17H16N8O/c1-2-20-17(26)24-16-22-13-6-11(12-8-18-10-19-9-12)7-14(15(13)23-16)25-5-3-4-21-25/h3-10H,2H2,1H3,(H3,20,22,23,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24609 (3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1 Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24608 (3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-n1cccn1 Show InChI InChI=1S/C18H17N7O/c1-2-20-18(26)24-17-22-14-9-13(12-5-3-6-19-11-12)10-15(16(14)23-17)25-8-4-7-21-25/h3-11H,2H2,1H3,(H3,20,22,23,24,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
Endoplasmin (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24611 (3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-y...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ncccc1F Show InChI InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24616 (1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1 Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24601 (Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...) Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1 Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24606 (Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	<4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077966 (CHEMBL3417119) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(I)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32F3IN2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(32)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(29,30)31)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077911 (CHEMBL3417232) Show SMILES COc1cc2C(CCc2cc1Br)N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C29H34BrF3N2O2/c1-17(2)28(27(36)35-11-9-18-4-6-21(29(31,32)33)12-20(18)16-35)10-8-22(15-28)34-25-7-5-19-13-24(30)26(37-3)14-23(19)25/h4,6,12-14,17,22,25,34H,5,7-11,15-16H2,1-3H3/t22-,25?,28+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077990 (CHEMBL3417238) Show SMILES CC(C)[C@@]1(CC[C@H](C1)N[C@H]1C[C@H](C)c2cc(Br)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C29H34BrF3N2O/c1-17(2)28(27(36)35-11-9-19-4-5-21(29(31,32)33)13-20(19)16-35)10-8-23(15-28)34-26-12-18(3)25-14-22(30)6-7-24(25)26/h4-7,13-14,17-18,23,26,34H,8-12,15-16H2,1-3H3/t18-,23+,26-,28-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077984 (CHEMBL3417113) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2c1cccc2N)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H34F3N3O/c1-17(2)27(12-10-21(15-27)33-25-9-8-22-23(25)4-3-5-24(22)32)26(35)34-13-11-18-6-7-20(28(29,30)31)14-19(18)16-34/h3-7,14,17,21,25,33H,8-13,15-16,32H2,1-2H3/t21-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077981 (CHEMBL3417116) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(F)ccc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32F4N2O/c1-17(2)27(11-9-23(15-27)33-25-8-4-19-14-22(29)6-7-24(19)25)26(35)34-12-10-18-3-5-21(28(30,31)32)13-20(18)16-34/h3,5-7,13-14,17,23,25,33H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
Endoplasmin (Homo sapiens (Human))	BDBM50445479 (CHEMBL3104859) 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=CCN(C)C |r,w:38.39,16.16,t:28| Show InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10?,21-16+,34-12?/t18-,20+,25-,26+,28-,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarizat...				Bioorg Med Chem Lett 24: 204-8 (2013) Article DOI: 10.1016/j.bmcl.2013.11.036 BindingDB Entry DOI: 10.7270/Q2NP25WW
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24607 (2-[(ethylcarbamoyl)amino]-N-methyl-5-(pyridin-3-yl...) Show SMILES CCNC(=O)Nc1nc2cc(cc(C(=O)NC)c2[nH]1)-c1cccnc1 Show InChI InChI=1S/C17H18N6O2/c1-3-20-17(25)23-16-21-13-8-11(10-5-4-6-19-9-10)7-12(14(13)22-16)15(24)18-2/h4-9H,3H2,1-2H3,(H,18,24)(H3,20,21,22,23,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003868 (CHEMBL3235353) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCC1 Show InChI InChI=1S/C25H30N2O2/c1-15-14-27(20-12-25(2,3)13-21(28)22(15)20)18-10-17-8-9-26-24(29)23(17)19(11-18)16-6-4-5-7-16/h10-11,14,16H,4-9,12-13H2,1-3H3,(H,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair				3D Structure (crystal)
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-alpha (Homo sapiens (Human))	BDBM50003869 (CHEMBL3235354) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)C1CCCCC1 Show InChI InChI=1S/C26H32N2O2/c1-16-15-28(21-13-26(2,3)14-22(29)23(16)21)19-11-18-9-10-27-25(30)24(18)20(12-19)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90alpha (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Escherichia coli (strain K12))	BDBM24610 (1-[5,7-bis(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1cccnc1 Show InChI InChI=1S/C20H18N6O/c1-2-23-20(27)26-19-24-17-10-15(13-5-3-7-21-11-13)9-16(18(17)25-19)14-6-4-8-22-12-14/h3-12H,2H2,1H3,(H3,23,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440549 (CHEMBL2426351) Show SMILES COc1ccc2C(CCc2c1)N[C@@H]1CC[C@](C1)(C(C)C)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C28H32F6N2O2/c1-16(2)26(9-8-21(14-26)36-24-7-4-18-12-22(38-3)5-6-23(18)24)25(37)35-15-17-10-19(27(29,30)31)13-20(11-17)28(32,33)34/h5-6,10-13,16,21,24,36H,4,7-9,14-15H2,1-3H3,(H,35,37)/t21-,24?,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440557 (CHEMBL2426335) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc3OCOc3cc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C28H30F6N2O3/c1-15(2)26(25(37)35-13-16-7-18(27(29,30)31)10-19(8-16)28(32,33)34)6-5-20(12-26)36-22-4-3-17-9-23-24(11-21(17)22)39-14-38-23/h7-11,15,20,22,36H,3-6,12-14H2,1-2H3,(H,35,37)/t20-,22?,26+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50257898 ((1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-isopr...) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCOCC1)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H30F6N2O2/c1-14(2)21(6-3-19(12-21)31-18-4-7-33-8-5-18)20(32)30-13-15-9-16(22(24,25)26)11-17(10-15)23(27,28)29/h9-11,14,18-19,31H,3-8,12-13H2,1-2H3,(H,30,32)/t19-,21+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
DNA topoisomerase 4 subunit A/B (Escherichia coli (strain K12))	BDBM24616 (1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-c1ccccn1 Show InChI InChI=1S/C22H22N8O2/c1-2-23-22(32)29-21-27-17-10-14(9-15(19(17)28-21)16-5-3-4-8-24-16)30-11-18(25-12-30)20(31)26-13-6-7-13/h3-5,8-13H,2,6-7H2,1H3,(H,26,31)(H3,23,27,28,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM24609 (3-ethyl-1-[7-(pyridin-2-yl)-5-(pyridin-3-yl)-1H-1,...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)-c1ccccn1 Show InChI InChI=1S/C20H18N6O/c1-2-22-20(27)26-19-24-17-11-14(13-6-5-8-21-12-13)10-15(18(17)25-19)16-7-3-4-9-23-16/h3-12H,2H2,1H3,(H3,22,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	7	-47.3	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440552 (CHEMBL2426340) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C27H29BrF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-3-17-11-20(28)4-5-22(17)23)24(37)35-14-16-9-18(26(29,30)31)12-19(10-16)27(32,33)34/h4-5,9-12,15,21,23,36H,3,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
C-C motif chemokine 2 (Homo sapiens (Human))	BDBM50440552 (CHEMBL2426340) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(Br)ccc12)C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C27H29BrF6N2O/c1-15(2)25(8-7-21(13-25)36-23-6-3-17-11-20(28)4-5-22(17)23)24(37)35-14-16-9-18(26(29,30)31)12-19(10-16)27(32,33)34/h4-5,9-12,15,21,23,36H,3,6-8,13-14H2,1-2H3,(H,35,37)/t21-,23?,25+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes				J Med Chem 56: 7706-14 (2013) Article DOI: 10.1021/jm4011737 BindingDB Entry DOI: 10.7270/Q2FT8NG3
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077925 (CHEMBL3417123) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2ccc(Cl)cc12)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C28H32ClF3N2O/c1-17(2)27(11-9-23(15-27)33-25-8-5-19-4-7-22(29)14-24(19)25)26(35)34-12-10-18-3-6-21(28(30,31)32)13-20(18)16-34/h3-4,6-7,13-14,17,23,25,33H,5,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM24606 (Benzimidazole urea analogue, 10 | methyl 2-[(ethyl...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-c1cccnc1)C(=O)OC Show InChI InChI=1S/C17H17N5O3/c1-3-19-17(24)22-16-20-13-8-11(10-5-4-6-18-9-10)7-12(14(13)21-16)15(23)25-2/h4-9H,3H2,1-2H3,(H3,19,20,21,22,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	8	-47.0	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077916 (CHEMBL3417227) Show SMILES CCOc1cncc(c1)-c1ccc2C(CCc2c1)N[C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C35H40F3N3O2/c1-4-43-30-17-26(19-39-20-30)24-6-9-31-25(15-24)7-10-32(31)40-29-11-13-34(18-29,22(2)3)33(42)41-14-12-23-5-8-28(35(36,37)38)16-27(23)21-41/h5-6,8-9,15-17,19-20,22,29,32,40H,4,7,10-14,18,21H2,1-3H3/t29-,32?,34+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50077918 (CHEMBL3417225) Show SMILES CC(C)[C@@]1(CC[C@H](C1)NC1CCc2cc(ccc12)-c1cccnc1)C(=O)N1CCc2ccc(cc2C1)C(F)(F)F |r| Show InChI InChI=1S/C33H36F3N3O/c1-21(2)32(31(40)39-15-12-22-5-8-27(33(34,35)36)17-26(22)20-39)13-11-28(18-32)38-30-10-7-24-16-23(6-9-29(24)30)25-4-3-14-37-19-25/h3-6,8-9,14,16-17,19,21,28,30,38H,7,10-13,15,18,20H2,1-2H3/t28-,30?,32+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Leiden University Curated by ChEMBL					Assay Description Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell membrane by scintillation spectrometry				Eur J Med Chem 93: 121-34 (2015) Article DOI: 10.1016/j.ejmech.2015.01.063 BindingDB Entry DOI: 10.7270/Q25M67DX
					More data for this Ligand-Target Pair
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM50003877 (CHEMBL3235361) Show SMILES Cc1cn(c2CC(C)(C)CC(=O)c12)-c1cc2CCNC(=O)c2c(c1)-c1ccc(F)cc1 Show InChI InChI=1S/C26H25FN2O2/c1-15-14-29(21-12-26(2,3)13-22(30)23(15)21)19-10-17-8-9-28-25(31)24(17)20(11-19)16-4-6-18(27)7-5-16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals , 11010 Torreyana Road, San Diego, California 92121, United States. Curated by ChEMBL					Assay Description Displacement of FITC-geldanamycin from recombinant HSP90beta (unknown origin) after 2 hrs by fluorescence polarization assay				J Med Chem 57: 3382-400 (2014) Article DOI: 10.1021/jm500042s BindingDB Entry DOI: 10.7270/Q2057HGG
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM24615 (Benzimidazole urea analogue, 19 | N-cyclopropyl-1-...) Show SMILES CCNC(=O)Nc1nc2c(cc(cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1)-n1cccn1 Show InChI InChI=1S/C20H21N9O2/c1-2-21-20(31)27-19-25-14-8-13(9-16(17(14)26-19)29-7-3-6-23-29)28-10-15(22-11-28)18(30)24-12-4-5-12/h3,6-12H,2,4-5H2,1H3,(H,24,30)(H3,21,25,26,27,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	10	-46.4	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM282 ((3R,4S,5R,6R)-5-hydroxy-6-[(2-hydroxy-3-{[4-hydrox...) Show SMILES [#6]-[#8]-[#6@@H]1-[#6@@H](-[#8]-[#6](-[#7])=O)-[#6@@H](-[#8])-[#6@H](-[#8]-c2ccc3c(-[#8])c(-[#7]-[#6](=O)-c4ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c4)c(=O)oc3c2-[#6])-[#8]C1([#6])[#6] |r| Show InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	10	-46.4	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair				3D Structure (crystal)
DNA gyrase subunit A/B (Staphylococcus aureus)	BDBM24601 (Benzimidazole urea analogue, 5 | N-cyclopropyl-1-{...) Show SMILES CCNC(=O)Nc1nc2cc(c(F)cc2[nH]1)-n1cnc(c1)C(=O)NC1CC1 Show InChI InChI=1S/C17H18FN7O2/c1-2-19-17(27)24-16-22-11-5-10(18)14(6-12(11)23-16)25-7-13(20-8-25)15(26)21-9-3-4-9/h5-9H,2-4H2,1H3,(H,21,26)(H3,19,22,23,24,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	10	-46.4	n/a	n/a	n/a	n/a	n/a	7.5	30
Vertex					Assay Description Enzymatic hydrolysis of ATP to ADP was coupled to the conversion of NADH to NAD+. The decrease in NADH absorbance was monitored at 340 nm for 20 min ...				J Med Chem 51: 5243-63 (2008) Article DOI: 10.1021/jm800318d BindingDB Entry DOI: 10.7270/Q2J67F7T
					More data for this Ligand-Target Pair

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