Compile Data Set for Download or QSAR

Found 151 hits with Last Name = 'briand' and Initial = 'j'   

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))	BDBM50359016 (CHEMBL1924017) Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C26H24Cl2F3N3O4S/c27-18-5-10-24(23(15-18)33-39(36,37)20-8-9-22(28)21(16-20)26(29,30)31)38-19-6-3-17(4-7-19)25(35)32-11-14-34-12-1-2-13-34/h3-10,15-16,33H,1-2,11-14H2,(H,32,35)	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359013 (CHEMBL1924014) Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)cnc1Oc1ccc(cc1)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C26H25Cl2F3N4O4S/c27-18-14-23(34-40(37,38)20-8-9-22(28)21(15-20)26(29,30)31)25(33-16-18)39-19-6-4-17(5-7-19)24(36)32-10-13-35-11-2-1-3-12-35/h4-9,14-16,34H,1-3,10-13H2,(H,32,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359018 (CHEMBL1924019) Show SMILES COc1cc(Oc2ccc(cc2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1Cl Show InChI InChI=1S/C27H26Cl2F3N3O5S/c1-39-24-16-25(40-18-6-4-17(5-7-18)26(36)33-10-13-35-11-2-3-12-35)23(15-22(24)29)34-41(37,38)19-8-9-21(28)20(14-19)27(30,31)32/h4-9,14-16,34H,2-3,10-13H2,1H3,(H,33,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359032 (CHEMBL1924024) Show SMILES COc1cc(ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C27H26Cl2F3N3O5S/c1-39-25-14-17(26(36)33-10-13-35-11-2-3-12-35)4-8-24(25)40-23-9-5-18(28)15-22(23)34-41(37,38)19-6-7-21(29)20(16-19)27(30,31)32/h4-9,14-16,34H,2-3,10-13H2,1H3,(H,33,36)	PDB KEGG UniProtKB/SwissProt 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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359017 (CHEMBL1924018) Show SMILES Cc1cc(Oc2ccc(cc2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1Cl Show InChI InChI=1S/C27H26Cl2F3N3O4S/c1-17-14-25(39-19-6-4-18(5-7-19)26(36)33-10-13-35-11-2-3-12-35)24(16-23(17)29)34-40(37,38)20-8-9-22(28)21(15-20)27(30,31)32/h4-9,14-16,34H,2-3,10-13H2,1H3,(H,33,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359022 (CHEMBL1924023) Show SMILES Cc1cc(ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C27H26Cl2F3N3O4S/c1-17-14-18(26(36)33-10-13-35-11-2-3-12-35)4-8-24(17)39-25-9-5-19(28)15-23(25)34-40(37,38)20-6-7-22(29)21(16-20)27(30,31)32/h4-9,14-16,34H,2-3,10-13H2,1H3,(H,33,36)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359012 (CHEMBL1924013) Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C27H26Cl2F3N3O4S/c28-19-6-11-25(24(16-19)34-40(37,38)21-9-10-23(29)22(17-21)27(30,31)32)39-20-7-4-18(5-8-20)26(36)33-12-15-35-13-2-1-3-14-35/h4-11,16-17,34H,1-3,12-15H2,(H,33,36)	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359023 (CHEMBL1170725) Show SMILES Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H12Cl3N3O3S/c1-10-16(3-2-6-21-10)26-17-15(7-11(18)9-22-17)23-27(24,25)12-4-5-13(19)14(20)8-12/h2-9,23H,1H3	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359015 (CHEMBL1924016) Show SMILES COc1cc(Oc2ccc(cc2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1Cl Show InChI InChI=1S/C28H28Cl2F3N3O5S/c1-40-25-17-26(41-19-7-5-18(6-8-19)27(37)34-11-14-36-12-3-2-4-13-36)24(16-23(25)30)35-42(38,39)20-9-10-22(29)21(15-20)28(31,32)33/h5-10,15-17,35H,2-4,11-14H2,1H3,(H,34,37)	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359025 (CHEMBL1924005) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-17-13-22(30-36(33,34)19-7-8-20(26)21(27)14-19)24(29-15-17)35-18-5-3-16(4-6-18)23(32)28-9-12-31-10-1-2-11-31/h3-8,13-15,30H,1-2,9-12H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359024 (CHEMBL1924004) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-18-14-23(31-37(34,35)20-8-9-21(27)22(28)15-20)25(30-16-18)36-19-6-4-17(5-7-19)24(33)29-10-13-32-11-2-1-3-12-32/h4-9,14-16,31H,1-3,10-13H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	13	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359014 (CHEMBL1924015) Show SMILES Cc1cc(Oc2ccc(cc2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1Cl Show InChI InChI=1S/C28H28Cl2F3N3O4S/c1-18-15-26(40-20-7-5-19(6-8-20)27(37)34-11-14-36-12-3-2-4-13-36)25(17-24(18)30)35-41(38,39)21-9-10-23(29)22(16-21)28(31,32)33/h5-10,15-17,35H,2-4,11-14H2,1H3,(H,34,37)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	16	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359024 (CHEMBL1924004) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-18-14-23(31-37(34,35)20-8-9-21(27)22(28)15-20)25(30-16-18)36-19-6-4-17(5-7-19)24(33)29-10-13-32-11-2-1-3-12-32/h4-9,14-16,31H,1-3,10-13H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359020 (CHEMBL1924021) Show SMILES Cc1cc(ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C28H28Cl2F3N3O4S/c1-18-15-19(27(37)34-11-14-36-12-3-2-4-13-36)5-9-25(18)40-26-10-6-20(29)16-24(26)35-41(38,39)21-7-8-23(30)22(17-21)28(31,32)33/h5-10,15-17,35H,2-4,11-14H2,1H3,(H,34,37)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359021 (CHEMBL1924022) Show SMILES COc1cc(ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(c1)C(F)(F)F)C(=O)NCCN1CCCCC1 Show InChI InChI=1S/C28H28Cl2F3N3O5S/c1-40-26-15-18(27(37)34-11-14-36-12-3-2-4-13-36)5-9-25(26)41-24-10-6-19(29)16-23(24)35-42(38,39)20-7-8-22(30)21(17-20)28(31,32)33/h5-10,15-17,35H,2-4,11-14H2,1H3,(H,34,37)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359026 (CHEMBL1924006) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H24Cl3N5O4S/c25-17-13-22(31-37(34,35)19-5-6-20(26)21(27)14-19)24(30-15-17)36-18-3-1-16(2-4-18)23(33)29-9-12-32-10-7-28-8-11-32/h1-6,13-15,28,31H,7-12H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359019 (CHEMBL1924020) Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccc(cc1)C(=O)NCCN1CCC(F)(F)C1 Show InChI InChI=1S/C26H22Cl2F5N3O4S/c27-17-3-8-23(22(13-17)35-41(38,39)19-6-7-21(28)20(14-19)26(31,32)33)40-18-4-1-16(2-5-18)24(37)34-10-12-36-11-9-25(29,30)15-36/h1-8,13-14,35H,9-12,15H2,(H,34,37)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359033 (CHEMBL1924012) Show SMILES Clc1ccc(Oc2ccc(cc2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C26H26Cl3N3O4S/c27-19-6-11-25(24(16-19)31-37(34,35)21-9-10-22(28)23(29)17-21)36-20-7-4-18(5-8-20)26(33)30-12-15-32-13-2-1-3-14-32/h4-11,16-17,31H,1-3,12-15H2,(H,30,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359025 (CHEMBL1924005) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-17-13-22(30-36(33,34)19-7-8-20(26)21(27)14-19)24(29-15-17)35-18-5-3-16(4-6-18)23(32)28-9-12-31-10-1-2-11-31/h3-8,13-15,30H,1-2,9-12H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	63	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359027 (CHEMBL1924007) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-18-14-23(31-37(34,35)20-7-8-21(27)22(28)15-20)25(30-16-18)36-19-6-4-5-17(13-19)24(33)29-9-12-32-10-2-1-3-11-32/h4-8,13-16,31H,1-3,9-12H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359028 (CHEMBL1924008) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-17-13-22(30-36(33,34)19-6-7-20(26)21(27)14-19)24(29-15-17)35-18-5-3-4-16(12-18)23(32)28-8-11-31-9-1-2-10-31/h3-7,12-15,30H,1-2,8-11H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359029 (CHEMBL1924009) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H24Cl3N5O4S/c25-17-13-22(31-37(34,35)19-4-5-20(26)21(27)14-19)24(30-15-17)36-18-3-1-2-16(12-18)23(33)29-8-11-32-9-6-28-7-10-32/h1-5,12-15,28,31H,6-11H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359026 (CHEMBL1924006) Show SMILES Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H24Cl3N5O4S/c25-17-13-22(31-37(34,35)19-5-6-20(26)21(27)14-19)24(30-15-17)36-18-3-1-16(2-4-18)23(33)29-9-12-32-10-7-28-8-11-32/h1-6,13-15,28,31H,7-12H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	251	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359031 (CHEMBL1924011) Show SMILES Clc1cnc(Oc2ccccc2C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-16-13-21(30-36(33,34)17-7-8-19(26)20(27)14-17)24(29-15-16)35-22-6-2-1-5-18(22)23(32)28-9-12-31-10-3-4-11-31/h1-2,5-8,13-15,30H,3-4,9-12H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	631	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359030 (CHEMBL1924010) Show SMILES Clc1cnc(Oc2ccccc2C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-17-14-22(31-37(34,35)18-8-9-20(27)21(28)15-18)25(30-16-17)36-23-7-3-2-6-19(23)24(33)29-10-13-32-11-4-1-5-12-32/h2-3,6-9,14-16,31H,1,4-5,10-13H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	794	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359028 (CHEMBL1924008) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-17-13-22(30-36(33,34)19-6-7-20(26)21(27)14-19)24(29-15-17)35-18-5-3-4-16(12-18)23(32)28-8-11-31-9-1-2-10-31/h3-7,12-15,30H,1-2,8-11H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359027 (CHEMBL1924007) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-18-14-23(31-37(34,35)20-7-8-21(27)22(28)15-20)25(30-16-18)36-19-6-4-5-17(13-19)24(33)29-9-12-32-10-2-1-3-11-32/h4-8,13-16,31H,1-3,9-12H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359023 (CHEMBL1170725) Show SMILES Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 Show InChI InChI=1S/C17H12Cl3N3O3S/c1-10-16(3-2-6-21-10)26-17-15(7-11(18)9-22-17)23-27(24,25)12-4-5-13(19)14(20)8-12/h2-9,23H,1H3	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359030 (CHEMBL1924010) Show SMILES Clc1cnc(Oc2ccccc2C(=O)NCCN2CCCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C25H25Cl3N4O4S/c26-17-14-22(31-37(34,35)18-8-9-20(27)21(28)15-18)25(30-16-17)36-23-7-3-2-6-19(23)24(33)29-10-13-32-11-4-1-5-12-32/h2-3,6-9,14-16,31H,1,4-5,10-13H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359029 (CHEMBL1924009) Show SMILES Clc1cnc(Oc2cccc(c2)C(=O)NCCN2CCNCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H24Cl3N5O4S/c25-17-13-22(31-37(34,35)19-4-5-20(26)21(27)14-19)24(30-15-17)36-18-3-1-2-16(12-18)23(33)29-8-11-32-9-6-28-7-10-32/h1-5,12-15,28,31H,6-11H2,(H,29,33)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
C-C chemokine receptor type 2 (Homo sapiens (Human))	BDBM50359031 (CHEMBL1924011) Show SMILES Clc1cnc(Oc2ccccc2C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 Show InChI InChI=1S/C24H23Cl3N4O4S/c25-16-13-21(30-36(33,34)17-7-8-19(26)20(27)14-17)24(29-15-16)35-22-6-2-1-5-18(22)23(32)28-9-12-31-10-3-4-11-31/h1-2,5-8,13-15,30H,3-4,9-12H2,(H,28,32)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.51E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in prese...				Bioorg Med Chem Lett 21: 7291-4 (2011) Article DOI: 10.1016/j.bmcl.2011.10.038 BindingDB Entry DOI: 10.7270/Q2KK9C6D
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169013 (CHEMBL3805703) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Competitive inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) assessed as formation of G6P by continuou...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (Homo sapiens (Human))	BDBM50502640 (CHEMBL4470585) Show SMILES CC(C)(O)c1cnc(cn1)N1C[C@@]2(CCC[C@](C)(Cn3cnc4ccc(cc34)C#N)C2)OC1=O |r| Show InChI InChI=1S/C25H28N6O3/c1-23(2,33)20-11-28-21(12-27-20)31-15-25(34-22(31)32)8-4-7-24(3,13-25)14-30-16-29-18-6-5-17(10-26)9-19(18)30/h5-6,9,11-12,16,33H,4,7-8,13-15H2,1-3H3/t24-,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at human TRPV4				Citation and Details Article DOI: 10.1021/acsmedchemlett.1c00406 BindingDB Entry DOI: 10.7270/Q2VT1WV0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Fatty acid synthase (Homo sapiens (Human))	BDBM119133 ((S)-4-(4-(Benzofuran-5-yl)phenyl)-3-((1-(cycloprop...) Show SMILES O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(cc2)-c2ccc3occc3c2)C1 |r| Show InChI InChI=1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description Inhibition of FAS by GSK2194069 was measured by an endpoint assay for thiols using a fluorescent maleimide.				Nat Chem Biol 10: 774-9 (2014) Article DOI: 10.1038/nchembio.1603 BindingDB Entry DOI: 10.7270/Q2FJ2FGK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Hexokinase-1 (Homo sapiens (Human))	BDBM50169038 (CHEMBL3804841) Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/m1/s1	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	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169033 (CHEMBL3806069) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26?/m1/s1	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	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169042 (CHEMBL3806103) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C24H23Cl3N2O8S2/c25-15-9-7-13(8-10-15)14-3-1-4-16(11-14)38(33,34)29-21-23(31)22(30)18(37-24(21)32)12-28-39(35,36)19-6-2-5-17(26)20(19)27/h1-11,18,21-24,28-32H,12H2/t18-,21-,22-,23-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169037 (CHEMBL3805205) Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169026 (CHEMBL3805148) Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1	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	16	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169037 (CHEMBL3805205) Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1	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	20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169032 (CHEMBL3805398) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24ClN3O7S/c25-17-9-10-26-13-19(17)36(33,34)27-12-18-21(29)22(30)20(24(32)35-18)28-23(31)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-11,13,18,20-22,24,27,29-30,32H,12H2,(H,28,31)/t18-,20-,21-,22-,24?/m1/s1	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	20	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169041 (CHEMBL3805653) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C24H24Cl2N2O8S2/c25-17-10-5-11-19(20(17)26)38(34,35)27-13-18-22(29)23(30)21(24(31)36-18)28-37(32,33)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-24,27-31H,13H2/t18-,21-,22-,23-,24?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169038 (CHEMBL3804841) Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169031 (CHEMBL3805905) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169034 (CHEMBL3805734) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1	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	25	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169031 (CHEMBL3805905) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1	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	32	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169039 (CHEMBL3806132) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(Cl)s1 |r| Show InChI InChI=1S/C17H17Cl3N2O7S2/c18-7-2-1-3-10(12(7)20)31(27,28)21-6-8-14(23)15(24)13(17(26)29-8)22-16(25)9-4-5-11(19)30-9/h1-5,8,13-15,17,21,23-24,26H,6H2,(H,22,25)/t8-,13-,14-,15-,17?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-1 (Homo sapiens (Human))	BDBM50169017 (CHEMBL3804930) Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)c2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)[C@@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H19F3N2O6/c22-21(23,24)14-6-12(11-3-1-10(8-25)2-4-11)5-13(7-14)19(30)26-16-18(29)17(28)15(9-27)32-20(16)31/h1-7,15-18,20,27-29,31H,9H2,(H,26,30)/t15-,16-,17-,18-,20?/m1/s1	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	40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169043 (CHEMBL3806095) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 |r| Show InChI InChI=1S/C18H18Cl4N2O8S2/c19-9-5-4-8(6-11(9)21)33(28,29)24-15-17(26)16(25)12(32-18(15)27)7-23-34(30,31)13-3-1-2-10(20)14(13)22/h1-6,12,15-18,23-27H,7H2/t12-,15-,16-,17-,18?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair
Hexokinase-2 (Homo sapiens (Human))	BDBM50169034 (CHEMBL3805734) Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r| Show InChI InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...				ACS Med Chem Lett 7: 217-22 (2016) Article DOI: 10.1021/acsmedchemlett.5b00214 BindingDB Entry DOI: 10.7270/Q2PR7XWW
					More data for this Ligand-Target Pair

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