Compile Data Set for Download or QSAR

Found 249 hits with Last Name = 'skinner' and Initial = 'sr'   

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
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566635 (CHEMBL4875337) Show SMILES CNc1nc(NCc2ccc(cc2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Collagenase 3 (Homo sapiens (Human))	BDBM50168737 ((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...) Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as substrate after 45 mins				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566638 (CHEMBL4862566) Show SMILES CNc1nc(Oc2cccc(c2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17 (Homo sapiens (Human))	BDBM50168737 ((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...) Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36462 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H42N8O2/c1-16-10-11-20(22(35)34-36-6)13-21(16)30-25-32-23(28-15-19-9-7-8-18(12-19)14-27)31-24(33-25)29-17(2)26(3,4)5/h10-11,13,17-19H,7-9,12,14-15,27H2,1-6H3,(H,34,35)(H3,28,29,30,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36463 (3-(4-((3-(Aminomethyl)cyclohexyl)methylamino)-6-(3...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCC3CCCC(CN)C3)nc(NC3CCCCC3)n2)c1 Show InChI InChI=1S/C26H40N8O2/c1-17-11-12-20(23(35)34-36-2)14-22(17)30-26-32-24(28-16-19-8-6-7-18(13-19)15-27)31-25(33-26)29-21-9-4-3-5-10-21/h11-12,14,18-19,21H,3-10,13,15-16,27H2,1-2H3,(H,34,35)(H3,28,29,30,31,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	<2	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091691 (CHEMBL3582356) Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1 Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)	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	2	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091689 (CHEMBL3582354) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566636 (CHEMBL4870025) Show SMILES CNc1nc(NCc2cc(oc2C)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50168737 ((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...) Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50539700 (CHEMBL4637413) Show SMILES CNc1nc(NC2CCCC(C2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 Show InChI InChI=1S/C24H33F3N8O/c1-28-21-31-22(33-23(32-21)35-12-10-34(2)11-13-35)30-18-8-5-7-16(14-18)20(36)29-15-17-6-3-4-9-19(17)24(25,26)27/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,29,36)(H2,28,30,31,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091692 (CHEMBL3582357) Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCOc4c3)C(O)=O)cc2)s1 Show InChI InChI=1S/C24H20N4O6S2/c1-14-26-27-24(35-14)28-36(31,32)20-5-3-19(4-6-20)25-12-15-8-17(10-18(9-15)23(29)30)16-2-7-21-22(11-16)34-13-33-21/h2-11,25H,12-13H2,1H3,(H,27,28)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50091696 (CHEMBL3582351) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)	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	4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kdelta (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091695 (CHEMBL3582350) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)	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	4.40	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122453 (CHEMBL3622491) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C36H45N9O/c1-4-45(32-11-7-8-27(2)24-32)33(46)30-14-12-28(13-15-30)25-38-35-39-34(37-17-19-43-22-20-42(3)21-23-43)40-36(41-35)44-18-16-29-9-5-6-10-31(29)26-44/h5-15,24H,4,16-23,25-26H2,1-3H3,(H2,37,38,39,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566637 (CHEMBL4871885) Show SMILES CNc1nc(nc(n1)N1CCCc2cc(ccc12)C(=O)NCc1ccccc1C(F)(F)F)N1CCN(C)CC1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5 (Homo sapiens (Human))	BDBM50168737 ((2R,3R)-1-[4-(2-Chloro-4-fluoro-benzyloxy)-benzene...) Show SMILES C[C@@]1(O)CCCN([C@H]1C(=O)NO)S(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1 Show InChI InChI=1S/C20H22ClFN2O6S/c1-20(26)9-2-10-24(18(20)19(25)23-27)31(28,29)16-7-5-15(6-8-16)30-12-13-3-4-14(22)11-17(13)21/h3-8,11,18,26-27H,2,9-10,12H2,1H3,(H,23,25)/t18-,20+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr by FRET assay				J Med Chem 55: 7061-79 (2012) Article DOI: 10.1021/jm300449x BindingDB Entry DOI: 10.7270/Q2RX9D6T
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091695 (CHEMBL3582350) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)	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	6.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122451 (CHEMBL3622492) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3ccccc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C33H40N8O/c1-5-41(29-12-8-9-24(2)21-29)30(42)27-15-13-25(14-16-27)22-35-32-36-31(34-18-20-39(3)4)37-33(38-32)40-19-17-26-10-6-7-11-28(26)23-40/h6-16,21H,5,17-20,22-23H2,1-4H3,(H2,34,35,36,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091689 (CHEMBL3582354) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566632 (CHEMBL4850549) Show SMILES CNc1nc(NC2CCC(CC2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCN(C)CC1 |(45.76,-44.82,;44.43,-45.6,;44.44,-47.14,;43.11,-47.91,;43.12,-49.45,;41.78,-50.22,;40.45,-49.45,;39.11,-50.22,;37.79,-49.45,;37.78,-47.91,;39.11,-47.13,;40.45,-47.91,;36.45,-47.15,;36.44,-45.61,;35.12,-47.92,;33.78,-47.16,;32.45,-47.93,;31.11,-47.17,;29.79,-47.94,;29.78,-49.49,;31.12,-50.26,;32.46,-49.48,;33.79,-50.25,;34.55,-48.91,;35.33,-50.24,;33.79,-51.79,;44.45,-50.22,;45.78,-49.45,;45.78,-47.91,;47.11,-50.22,;47.1,-51.76,;48.43,-52.53,;49.77,-51.77,;51.1,-52.55,;49.77,-50.23,;48.44,-49.45,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091696 (CHEMBL3582351) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)	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	9.60	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091689 (CHEMBL3582354) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(O)=O Show InChI InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB 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 wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair				3D Structure (crystal)
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122449 (CHEMBL3622483) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C38H49N9O3/c1-6-47(32-9-7-8-27(2)22-32)35(48)29-12-10-28(11-13-29)25-40-37-41-36(39-15-17-45-20-18-44(3)19-21-45)42-38(43-37)46-16-14-30-23-33(49-4)34(50-5)24-31(30)26-46/h7-13,22-24H,6,14-21,25-26H2,1-5H3,(H2,39,40,41,42,43)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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 recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50091695 (CHEMBL3582350) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kdelta (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091696 (CHEMBL3582351) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)	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	10	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091696 (CHEMBL3582351) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCC(C)C Show InChI InChI=1S/C28H32N6O4S2/c1-18(2)11-12-29-27(35)23-14-20(13-22(15-23)21-5-10-26(38-4)31-17-21)16-30-24-6-8-25(9-7-24)40(36,37)34-28-33-32-19(3)39-28/h5-10,13-15,17-18,30H,11-12,16H2,1-4H3,(H,29,35)(H,33,34)	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	11	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50435763 (CHEMBL2392711) Show SMILES CNc1nc(nc(n1)N1CCN(C)CC1)N1CCC(CC1)C(=O)NCc1ccccc1C(F)(F)F Show InChI InChI=1S/C23H31F3N8O/c1-27-20-29-21(31-22(30-20)34-13-11-32(2)12-14-34)33-9-7-16(8-10-33)19(35)28-15-17-5-3-4-6-18(17)23(24,25)26/h3-6,16H,7-15H2,1-2H3,(H,28,35)(H,27,29,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091691 (CHEMBL3582356) Show SMILES Cc1nnc(NS(=O)(=O)c2ccc(NCc3cc(cc(c3)-c3ccc4OCCOc4c3)C(O)=O)cc2)s1 Show InChI InChI=1S/C25H22N4O6S2/c1-15-27-28-25(36-15)29-37(32,33)21-5-3-20(4-6-21)26-14-16-10-18(12-19(11-16)24(30)31)17-2-7-22-23(13-17)35-9-8-34-22/h2-7,10-13,26H,8-9,14H2,1H3,(H,28,29)(H,30,31)	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	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091695 (CHEMBL3582350) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NCCc1ccccc1F Show InChI InChI=1S/C31H29FN6O4S2/c1-20-36-37-31(43-20)38-44(40,41)27-10-8-26(9-11-27)34-18-21-15-24(23-7-12-29(42-2)35-19-23)17-25(16-21)30(39)33-14-13-22-5-3-4-6-28(22)32/h3-12,15-17,19,34H,13-14,18H2,1-2H3,(H,33,39)(H,37,38)	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	13	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122484 (CHEMBL3622484) Show SMILES CCN(C(=O)c1ccc(CNc2nc(NCCN(C)C)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C35H44N8O3/c1-7-43(29-10-8-9-24(2)19-29)32(44)26-13-11-25(12-14-26)22-37-34-38-33(36-16-18-41(3)4)39-35(40-34)42-17-15-27-20-30(45-5)31(46-6)21-28(27)23-42/h8-14,19-21H,7,15-18,22-23H2,1-6H3,(H2,36,37,38,39,40)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM36464 (3-(4-(3,3-Dimethylbutan-2-ylamino)-6-(3-methylbenz...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(NCc3cccc(C)c3)nc(NC(C)C(C)(C)C)n2)c1 Show InChI InChI=1S/C26H35N7O2/c1-16-9-8-10-19(13-16)15-27-23-30-24(28-18(3)26(4,5)6)32-25(31-23)29-21-14-20(12-11-17(21)2)22(34)33-35-7/h8-14,18H,15H2,1-7H3,(H,33,34)(H3,27,28,29,30,31,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566631 (CHEMBL4852295) Show SMILES CNc1nc(NC2CCC(CC2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N(C)CCN(C)C |(19.35,-45.17,;18.02,-45.94,;18.02,-47.48,;16.7,-48.25,;16.7,-49.79,;15.37,-50.56,;14.04,-49.79,;12.7,-50.56,;11.37,-49.79,;11.37,-48.26,;12.7,-47.47,;14.03,-48.25,;10.03,-47.49,;10.03,-45.95,;8.7,-48.27,;7.37,-47.5,;6.04,-48.28,;4.7,-47.51,;3.37,-48.28,;3.37,-49.83,;4.7,-50.6,;6.04,-49.83,;7.37,-50.59,;8.14,-49.26,;8.91,-50.58,;7.38,-52.13,;18.03,-50.56,;19.37,-49.79,;19.37,-48.25,;20.7,-50.56,;20.7,-52.1,;22.03,-49.79,;23.37,-50.56,;24.7,-49.79,;26.03,-50.57,;24.7,-48.25,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50021695 (CHEMBL3298195) Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NC(C)c2ccc(Br)cc2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:29:31:36.37:34,38:37:31.32:34| Show InChI InChI=1S/C36H36BrF3N8O2/c1-3-41-31(50)35(17-24-7-4-5-8-25(24)18-35)46-33-43-32(42-21(2)22-11-13-27(37)14-12-22)44-34(45-33)48-20-28-16-29(48)19-47(28)30(49)23-9-6-10-26(15-23)36(38,39)40/h4-15,21,28-29H,3,16-20H2,1-2H3,(H,41,50)(H2,42,43,44,45,46)	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 Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...				Bioorg Med Chem 22: 2353-65 (2014) Article DOI: 10.1016/j.bmc.2014.01.050 BindingDB Entry DOI: 10.7270/Q2Q81FN5
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091694 (CHEMBL3582359) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)	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 wild type his-tagged PI3Kalpha (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091694 (CHEMBL3582359) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)	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 PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 14 (Homo sapiens (Human))	BDBM50156750 (CHEMBL376506 | DEL-A, 5 | N-methoxy-4-methyl-3-(4-...) Show SMILES CONC(=O)c1ccc(C)c(Nc2nc(nc(n2)N2CCNCC2)N(C)CC(C)(C)C)c1 Show InChI InChI=1S/C22H34N8O2/c1-15-7-8-16(18(31)28-32-6)13-17(15)24-19-25-20(29(5)14-22(2,3)4)27-21(26-19)30-11-9-23-10-12-30/h7-8,13,23H,9-12,14H2,1-6H3,(H,28,31)(H,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	9.5	16
Praecis Pharmaceuticals					Assay Description Selection of DNA-encoded libraries (DELs), which are covalent attachment of encoding double stranded DNA to small-molecule created using a combinatio...				Nat Chem Biol 5: 647-54 (2009) Article DOI: 10.1038/nchembio.211 BindingDB Entry DOI: 10.7270/Q2MP51NX
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566629 (CHEMBL4846972) Show SMILES CNc1nc(NC2CCC(CC2)C(=O)NCc2ccccc2C(F)(F)F)nc(n1)N1CCCC1 |(45.64,-30.95,;44.31,-31.72,;44.31,-33.26,;42.98,-34.04,;42.99,-35.57,;41.66,-36.34,;40.33,-35.57,;38.99,-36.34,;37.66,-35.58,;37.66,-34.04,;38.99,-33.26,;40.32,-34.03,;36.32,-33.27,;36.32,-31.73,;34.99,-34.05,;33.66,-33.28,;32.33,-34.06,;30.99,-33.3,;29.66,-34.07,;29.66,-35.61,;30.99,-36.38,;32.33,-35.61,;33.66,-36.38,;34.42,-35.04,;35.2,-36.37,;33.67,-37.92,;44.32,-36.34,;45.65,-35.57,;45.66,-34.03,;46.99,-36.35,;47.15,-37.87,;48.65,-38.19,;49.43,-36.86,;48.4,-35.72,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50091694 (CHEMBL3582359) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)	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 PI3Kdelta (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122485 (CHEMBL3622482) Show SMILES CCN(C(=O)c1ccc(CNc2nc(O)nc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C31H34N6O4/c1-5-37(25-8-6-7-20(2)15-25)28(38)22-11-9-21(10-12-22)18-32-29-33-30(35-31(39)34-29)36-14-13-23-16-26(40-3)27(41-4)17-24(23)19-36/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H2,32,33,34,35,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50021698 (CHEMBL3298198) Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2S(=O)(=O)c1ccccc1OC(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35| Show InChI InChI=1S/C35H35Cl2F3N8O4S/c1-2-41-30(49)34(17-22-7-3-4-8-23(22)18-34)46-32-43-31(42-14-13-21-11-12-26(36)27(37)15-21)44-33(45-32)47-19-25-16-24(47)20-48(25)53(50,51)29-10-6-5-9-28(29)52-35(38,39)40/h3-12,15,24-25H,2,13-14,16-20H2,1H3,(H,41,49)(H2,42,43,44,45,46)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...				Bioorg Med Chem 22: 2353-65 (2014) Article DOI: 10.1016/j.bmc.2014.01.050 BindingDB Entry DOI: 10.7270/Q2Q81FN5
					More data for this Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4 (Homo sapiens (Human))	BDBM50122452 (CHEMBL3622490) Show SMILES CCN(C(=O)c1ccc(CNc2ncnc(n2)N2CCc3cc(OC)c(OC)cc3C2)cc1)c1cccc(C)c1 Show InChI InChI=1S/C31H34N6O3/c1-5-37(26-8-6-7-21(2)15-26)29(38)23-11-9-22(10-12-23)18-32-30-33-20-34-31(35-30)36-14-13-24-16-27(39-3)28(40-4)17-25(24)19-36/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3,(H,32,33,34,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate ad...				ACS Med Chem Lett 6: 888-93 (2015) Article DOI: 10.1021/acsmedchemlett.5b00138 BindingDB Entry DOI: 10.7270/Q2416ZWQ
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50021697 (CHEMBL3298197) Show SMILES CCNC(=O)C1(Cc2ccccc2C1)Nc1nc(NCCc2ccc(Cl)c(Cl)c2)nc(n1)N1CC2CC1CN2C(=O)c1cccc(c1)C(F)(F)F |THB:30:32:37.38:35,39:38:32.33:35| Show InChI InChI=1S/C36H35Cl2F3N8O2/c1-2-42-31(51)35(17-23-6-3-4-7-24(23)18-35)47-33-44-32(43-13-12-21-10-11-28(37)29(38)14-21)45-34(46-33)49-20-26-16-27(49)19-48(26)30(50)22-8-5-9-25(15-22)36(39,40)41/h3-11,14-15,26-27H,2,12-13,16-20H2,1H3,(H,42,51)(H2,43,44,45,46,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...				Bioorg Med Chem 22: 2353-65 (2014) Article DOI: 10.1016/j.bmc.2014.01.050 BindingDB Entry DOI: 10.7270/Q2Q81FN5
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566620 (CHEMBL4850535) Show SMILES CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(CC2)C(=O)NCc2ccc(cc2)C(O)=O)n1 |r,wU:7.7,(21.46,-36.35,;20.13,-37.12,;20.13,-38.66,;21.47,-39.43,;21.47,-40.97,;22.81,-41.74,;24.14,-40.97,;25.47,-41.75,;25.47,-43.29,;26.81,-40.98,;28.14,-41.75,;29.47,-40.98,;29.47,-39.44,;28.13,-38.67,;26.8,-39.44,;20.14,-41.74,;18.81,-40.97,;17.48,-41.74,;16.14,-40.97,;14.81,-41.74,;13.48,-40.97,;13.48,-39.44,;14.81,-38.66,;16.14,-39.43,;12.14,-38.67,;12.14,-37.13,;10.81,-39.45,;9.48,-38.68,;8.14,-39.46,;8.15,-41.01,;6.81,-41.78,;5.48,-41.01,;5.48,-39.46,;6.81,-38.69,;4.14,-41.78,;2.81,-41.01,;4.14,-43.32,;18.8,-39.43,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50091694 (CHEMBL3582359) Show SMILES COc1ccc(cn1)-c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)C(=O)NC(CO)CO Show InChI InChI=1S/C26H28N6O6S2/c1-16-30-31-26(39-16)32-40(36,37)23-6-4-21(5-7-23)27-12-17-9-19(18-3-8-24(38-2)28-13-18)11-20(10-17)25(35)29-22(14-33)15-34/h3-11,13,22,27,33-34H,12,14-15H2,1-2H3,(H,29,35)(H,31,32)	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 PI3Kgamma (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566617 (CHEMBL4851061) Show SMILES C[C@@H](CNc1nc(NCCc2ccccc2)nc(NC2CCC(CC2)C(=O)NCc2ccc(cc2)C(O)=O)n1)c1ccccc1 |r,wU:1.0,(25.02,-12.86,;25.02,-11.32,;23.68,-10.55,;22.35,-11.32,;21.02,-10.55,;21.02,-9,;19.67,-8.24,;19.67,-6.7,;21,-5.92,;20.99,-4.38,;22.32,-3.61,;23.66,-4.38,;24.99,-3.61,;24.99,-2.07,;23.64,-1.3,;22.32,-2.08,;18.35,-9.01,;18.35,-10.54,;17.02,-11.31,;15.69,-10.54,;14.35,-11.31,;13.02,-10.55,;13.02,-9.01,;14.35,-8.23,;15.68,-9,;11.68,-8.25,;11.68,-6.71,;10.35,-9.02,;9.02,-8.26,;7.69,-9.03,;7.69,-10.58,;6.35,-11.35,;5.02,-10.58,;5.02,-9.04,;6.35,-8.27,;3.69,-11.35,;2.35,-10.58,;3.68,-12.89,;19.68,-11.32,;26.35,-10.55,;27.68,-11.32,;29.01,-10.56,;29.02,-9.01,;27.67,-8.24,;26.34,-9.02,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566618 (CHEMBL4868985) Show SMILES OC(=O)c1ccc(CNC(=O)C2CCC(CC2)Nc2nc(NCCSCc3ccccc3)nc(NCCc3ccccc3)n2)cc1 |(35.66,-10.93,;36.99,-11.7,;36.99,-13.24,;38.32,-10.93,;39.66,-11.7,;41,-10.93,;40.99,-9.38,;42.32,-8.61,;43.66,-9.37,;44.99,-8.6,;44.98,-7.06,;46.33,-9.36,;46.33,-10.9,;47.66,-11.66,;48.99,-10.89,;48.99,-9.35,;47.65,-8.58,;50.32,-11.66,;51.66,-10.89,;52.99,-11.67,;54.32,-10.9,;55.65,-11.67,;56.99,-10.9,;58.32,-11.67,;59.65,-10.9,;60.99,-11.67,;62.32,-10.9,;63.65,-11.67,;64.98,-10.91,;64.99,-9.36,;63.64,-8.59,;62.32,-9.37,;54.32,-9.36,;52.98,-8.59,;52.97,-7.05,;54.3,-6.27,;54.3,-4.73,;55.63,-3.96,;56.97,-4.73,;58.3,-3.96,;58.29,-2.41,;56.95,-1.65,;55.62,-2.43,;51.65,-9.36,;39.65,-8.62,;38.33,-9.39,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Integrin alpha-L (Homo sapiens (Human))	BDBM50021694 (CHEMBL3298661) Show SMILES CCN1\C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCCNC(=O)C3(Cc4ccccc4C3)Nc3nc(NCCc4ccc(Cl)c(Cl)c4)nc(n3)N3CC4CC3CN4S(=O)(=O)c3cccc(c3)C(F)(F)F)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(C)c2cc(ccc12)S(O)(=O)=O |c:7,THB:49:51:56.57:54,58:57:51.52:54| Show InChI InChI=1S/C68H76Cl2F3N11O10S3/c1-6-81-56-27-24-50(96(89,90)91)37-52(56)65(2,3)58(81)20-15-21-59-66(4,5)53-38-51(97(92,93)94)25-28-57(53)82(59)33-13-7-8-22-60(85)74-30-11-12-31-75-61(86)67(39-44-16-9-10-17-45(44)40-67)80-63-77-62(76-32-29-43-23-26-54(69)55(70)34-43)78-64(79-63)83-41-48-36-47(83)42-84(48)95(87,88)49-19-14-18-46(35-49)68(71,72)73/h9-10,14-21,23-28,34-35,37-38,47-48H,6-8,11-13,22,29-33,36,39-42H2,1-5H3,(H5-,74,75,76,77,78,79,80,85,86,89,90,91,92,93,94)/p+1	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
GlaxoSmithKline Curated by ChEMBL					Assay Description Antagonist activity at C-terminal 6xHis-tagged LFA-1 LBD (unknown origin) expressed in Escherichia coli assessed as inhibition of interaction with IC...				Bioorg Med Chem 22: 2353-65 (2014) Article DOI: 10.1016/j.bmc.2014.01.050 BindingDB Entry DOI: 10.7270/Q2Q81FN5
					More data for this Ligand-Target Pair
Bifunctional epoxide hydrolase 2 (Homo sapiens (Human))	BDBM50566623 (CHEMBL4853666) Show SMILES CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(CC2)C(=O)NCc2ccccc2OC(F)(F)F)n1 |r,wU:7.7,(55.34,-51.68,;54.01,-52.45,;54.01,-53.99,;55.36,-54.76,;55.35,-56.3,;56.69,-57.07,;58.02,-56.31,;59.36,-57.08,;59.35,-58.62,;60.69,-56.31,;62.02,-57.08,;63.35,-56.31,;63.35,-54.77,;62.01,-54,;60.68,-54.77,;54.02,-57.07,;52.69,-56.3,;51.36,-57.07,;50.03,-56.3,;48.69,-57.07,;47.36,-56.31,;47.36,-54.77,;48.69,-53.99,;50.02,-54.76,;46.02,-54,;46.02,-52.46,;44.69,-54.78,;43.36,-54.01,;42.03,-54.79,;40.69,-54.02,;39.36,-54.79,;39.36,-56.34,;40.69,-57.11,;42.03,-56.34,;43.37,-57.11,;43.36,-58.64,;42.58,-59.97,;41.82,-58.64,;44.7,-59.41,;52.68,-54.77,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for ...				Citation and Details Article DOI: 10.1016/j.bmc.2021.116216 BindingDB Entry DOI: 10.7270/Q22J6GNB
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM50091697 (CHEMBL3582353) Show SMILES COC(=O)c1cc(CNc2ccc(cc2)S(=O)(=O)Nc2nnc(C)s2)cc(c1)-c1ccc(OC)nc1 Show InChI InChI=1S/C24H23N5O5S2/c1-15-27-28-24(35-15)29-36(31,32)21-7-5-20(6-8-21)25-13-16-10-18(12-19(11-16)23(30)34-3)17-4-9-22(33-2)26-14-17/h4-12,14,25H,13H2,1-3H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of PI3Kalpha H1047R mutant (unknown origin)				ACS Med Chem Lett 6: 531-6 (2015) Article DOI: 10.1021/acsmedchemlett.5b00025 BindingDB Entry DOI: 10.7270/Q2BP04JF
					More data for this Ligand-Target Pair

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