Compile Data Set for Download or QSAR

Found 1609 hits with Last Name = 'gupta' and Initial = 'ak'   

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
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
TGF-beta receptor type-1 (Mus musculus)	BDBM282825 (6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...) Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1 Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272095 (4-(3-(4-methoxyphenyl)-1H-indol-2-yl)benzenesulfon...) Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H18N2O3S/c1-26-16-10-6-14(7-11-16)20-18-4-2-3-5-19(18)23-21(20)15-8-12-17(13-9-15)27(22,24)25/h2-13,23H,1H3,(H2,22,24,25)	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	0.00600	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272129 (4-(5-methyl-3-phenyl-1H-indol-2-yl)benzenesulfonam...) Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H18N2O2S/c1-14-7-12-19-18(13-14)20(15-5-3-2-4-6-15)21(23-19)16-8-10-17(11-9-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)	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	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272096 (3-(4-methoxyphenyl)-2-(4-(methylsulfonyl)phenyl)-1...) Show SMILES COc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C22H19NO3S/c1-26-17-11-7-15(8-12-17)21-19-5-3-4-6-20(19)23-22(21)16-9-13-18(14-10-16)27(2,24)25/h3-14,23H,1-2H3	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	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272131 (3-(4-fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(F)cc1 Show InChI InChI=1S/C21H16FNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3	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	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272125 (4-(3-p-tolyl-1H-indol-2-yl)benzenesulfonamide | CH...) Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C21H18N2O2S/c1-14-6-8-15(9-7-14)20-18-4-2-3-5-19(18)23-21(20)16-10-12-17(13-11-16)26(22,24)25/h2-13,23H,1H3,(H2,22,24,25)	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	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272126 (2-(4-(methylsulfonyl)phenyl)-3-p-tolyl-1H-indole |...) Show SMILES Cc1ccc(cc1)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C22H19NO2S/c1-15-7-9-16(10-8-15)21-19-5-3-4-6-20(19)23-22(21)17-11-13-18(14-12-17)26(2,24)25/h3-14,23H,1-2H3	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	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272105 (4-(3-phenyl-1H-indol-2-yl)benzenesulfonamide | CHE...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1 Show InChI InChI=1S/C20H16N2O2S/c21-25(23,24)16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)17-8-4-5-9-18(17)22-20/h1-13,22H,(H2,21,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272110 (4-(5-chloro-3-phenyl-1H-indol-2-yl)benzenesulfonam...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 Show InChI InChI=1S/C20H15ClN2O2S/c21-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)20(23-18)14-6-9-16(10-7-14)26(22,24)25/h1-12,23H,(H2,22,24,25)	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	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272097 (3-(3,4-dimethylphenyl)-2-(4-(methylsulfonyl)phenyl...) Show SMILES Cc1ccc(cc1C)-c1c([nH]c2ccccc12)-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C23H21NO2S/c1-15-8-9-18(14-16(15)2)22-20-6-4-5-7-21(20)24-23(22)17-10-12-19(13-11-17)27(3,25)26/h4-14,24H,1-3H3	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	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272128 (CHEMBL500943 | N-(4-(3-phenyl-1H-indol-2-yl)phenyl...) Show SMILES CC(=O)NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1 Show InChI InChI=1S/C22H18N2O3S/c1-15(25)24-28(26,27)18-13-11-17(12-14-18)22-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)23-22/h2-14,23H,1H3,(H,24,25)	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	0.180	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245763 (US9428511, 55) Show SMILES CC[C@@H]1CN(CC[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(CC)c1)C(N)=O)c1ccc(nn1)C#N Show InChI InChI=1S/C24H27N11O/c1-3-15-12-33(21-6-5-17(9-25)31-32-21)8-7-19(15)29-22-18(23(26)36)11-28-35-14-20(30-24(22)35)16-10-27-34(4-2)13-16/h5-6,10-11,13-15,19,29H,3-4,7-8,12H2,1-2H3,(H2,26,36)/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272130 (5-methyl-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...) Show SMILES Cc1ccc2[nH]c(c(-c3ccccc3)c2c1)-c1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C22H19NO2S/c1-15-8-13-20-19(14-15)21(16-6-4-3-5-7-16)22(23-20)17-9-11-18(12-10-17)26(2,24)25/h3-14,23H,1-2H3	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	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245770 (US9428511, 62) Show SMILES Cn1ncc2cc(ccc12)-c1cn2ncc(C(N)=O)c(N[C@@H]3CN(C[C@@H]3CF)C(=O)C3(CC3)C#N)c2n1 Show InChI InChI=1S/C25H24FN9O2/c1-33-20-3-2-14(6-15(20)8-29-33)19-12-35-23(32-19)21(17(9-30-35)22(28)36)31-18-11-34(10-16(18)7-26)24(37)25(13-27)4-5-25/h2-3,6,8-9,12,16,18,31H,4-5,7,10-11H2,1H3,(H2,28,36)/t16-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245761 (US9428511, 53) Show SMILES CCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CCN(CC3(C)C)c3ccc(nn3)C#N)c2n1 Show InChI InChI=1S/C24H27N11O/c1-4-34-12-15(10-27-34)18-13-35-23(29-18)21(17(11-28-35)22(26)36)30-19-7-8-33(14-24(19,2)3)20-6-5-16(9-25)31-32-20/h5-6,10-13,19,30H,4,7-8,14H2,1-3H3,(H2,26,36)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272111 (5-chloro-2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 Show InChI InChI=1S/C21H16ClNO2S/c1-26(24,25)17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-13-16(22)9-12-19(18)23-21/h2-13,23H,1H3	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	0.360	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272124 (3-(4-bromophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccc(Br)cc1 Show InChI InChI=1S/C21H16BrNO2S/c1-26(24,25)17-12-8-15(9-13-17)21-20(14-6-10-16(22)11-7-14)18-4-2-3-5-19(18)23-21/h2-13,23H,1H3	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	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245762 (US9428511, 54) Show SMILES Cn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CCN(CC3(C)C)c3ccc(nn3)C#N)c2n1 Show InChI InChI=1S/C23H25N11O/c1-23(2)13-33(19-5-4-15(8-24)30-31-19)7-6-18(23)29-20-16(21(25)35)10-27-34-12-17(28-22(20)34)14-9-26-32(3)11-14/h4-5,9-12,18,29H,6-7,13H2,1-3H3,(H2,25,35)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245772 (US9428511, 64) Show SMILES NC(=O)c1cnn2cc(nc2c1N[C@@H]1CN(C[C@@H]1CF)C(=O)C1(CC1)C#N)-c1ccc2CC(=O)Nc2c1 Show InChI InChI=1S/C25H23FN8O3/c26-7-15-9-33(24(37)25(12-27)3-4-25)10-18(15)31-21-16(22(28)36)8-29-34-11-19(32-23(21)34)13-1-2-14-6-20(35)30-17(14)5-13/h1-2,5,8,11,15,18,31H,3-4,6-7,9-10H2,(H2,28,36)(H,30,35)/t15-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245779 (US9428511, 72) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cn[nH]c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C21H23N9O2/c1-2-12-8-29(20(32)21(11-22)3-4-21)9-15(12)27-17-14(18(23)31)7-26-30-10-16(28-19(17)30)13-5-24-25-6-13/h5-7,10,12,15,27H,2-4,8-9H2,1H3,(H2,23,31)(H,24,25)/t12-,15+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245760 (US9428511, 52) Show SMILES CC[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cnn(C)c1)C(N)=O)c1ccc(cn1)C#N Show InChI InChI=1S/C23H24N10O/c1-3-15-11-32(20-5-4-14(6-24)7-26-20)12-18(15)29-21-17(22(25)34)9-28-33-13-19(30-23(21)33)16-8-27-31(2)10-16/h4-5,7-10,13,15,18,29H,3,11-12H2,1-2H3,(H2,25,34)/t15-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245763 (US9428511, 55) Show SMILES CC[C@@H]1CN(CC[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(CC)c1)C(N)=O)c1ccc(nn1)C#N Show InChI InChI=1S/C24H27N11O/c1-3-15-12-33(21-6-5-17(9-25)31-32-21)8-7-19(15)29-22-18(23(26)36)11-28-35-14-20(30-24(22)35)16-10-27-34(4-2)13-16/h5-6,10-11,13-15,19,29H,3-4,7-8,12H2,1-2H3,(H2,26,36)/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245762 (US9428511, 54) Show SMILES Cn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CCN(CC3(C)C)c3ccc(nn3)C#N)c2n1 Show InChI InChI=1S/C23H25N11O/c1-23(2)13-33(19-5-4-15(8-24)30-31-19)7-6-18(23)29-20-16(21(25)35)10-27-34-12-17(28-22(20)34)14-9-26-32(3)11-14/h4-5,9-12,18,29H,6-7,13H2,1-3H3,(H2,25,35)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272090 (4-(5-chloro-3-(4-chlorophenyl)-1H-indol-2-yl)benze...) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C20H14Cl2N2O2S/c21-14-5-1-12(2-6-14)19-17-11-15(22)7-10-18(17)24-20(19)13-3-8-16(9-4-13)27(23,25)26/h1-11,24H,(H2,23,25,26)	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	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245761 (US9428511, 53) Show SMILES CCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CCN(CC3(C)C)c3ccc(nn3)C#N)c2n1 Show InChI InChI=1S/C24H27N11O/c1-4-34-12-15(10-27-34)18-13-35-23(29-18)21(17(11-28-35)22(26)36)30-19-7-8-33(14-24(19,2)3)20-6-5-16(9-25)31-32-20/h5-6,10-13,19,30H,4,7-8,14H2,1-3H3,(H2,26,36)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245747 (US9428511, 39) Show SMILES CC[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cnn(C)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-3-13-9-30(21(33)22(12-23)4-5-22)10-16(13)27-18-15(19(24)32)7-26-31-11-17(28-20(18)31)14-6-25-29(2)8-14/h6-8,11,13,16,27H,3-5,9-10H2,1-2H3,(H2,24,32)/t13-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245751 (US9428511, 43) Show SMILES CC[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1c(C)nn(C)c1C)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C24H29N9O2/c1-5-15-9-32(23(35)24(12-25)6-7-24)10-17(15)28-20-16(21(26)34)8-27-33-11-18(29-22(20)33)19-13(2)30-31(4)14(19)3/h8,11,15,17,28H,5-7,9-10H2,1-4H3,(H2,26,34)/t15-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245734 (US9428511, 26) Show SMILES C[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cn(C)nc1C)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-12-7-30(21(33)22(11-23)4-5-22)9-16(12)26-18-14(19(24)32)6-25-31-10-17(27-20(18)31)15-8-29(3)28-13(15)2/h6,8,10,12,16,26H,4-5,7,9H2,1-3H3,(H2,24,32)/t12-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245722 (US9428511, 14) Show SMILES CCCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CN(C[C@H]3C)c3ncc(cn3)C#N)c2n1 Show InChI InChI=1S/C23H25N11O/c1-3-4-33-11-16(8-28-33)19-13-34-22(31-19)20(17(9-29-34)21(25)35)30-18-12-32(10-14(18)2)23-26-6-15(5-24)7-27-23/h6-9,11,13-14,18,30H,3-4,10,12H2,1-2H3,(H2,25,35)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272106 (2-(4-(methylsulfonyl)phenyl)-3-phenyl-1H-indole | ...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccccc2c1-c1ccccc1 Show InChI InChI=1S/C21H17NO2S/c1-25(23,24)17-13-11-16(12-14-17)21-20(15-7-3-2-4-8-15)18-9-5-6-10-19(18)22-21/h2-14,22H,1H3	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	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245780 (US9428511, 73 | US9428511, 74 | US9428511, 75) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(C)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-3-13-9-30(21(33)22(12-23)4-5-22)10-16(13)27-18-15(19(24)32)7-26-31-11-17(28-20(18)31)14-6-25-29(2)8-14/h6-8,11,13,16,27H,3-5,9-10H2,1-2H3,(H2,24,32)/t13-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245780 (US9428511, 73 | US9428511, 74 | US9428511, 75) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(C)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-3-13-9-30(21(33)22(12-23)4-5-22)10-16(13)27-18-15(19(24)32)7-26-31-11-17(28-20(18)31)14-6-25-29(2)8-14/h6-8,11,13,16,27H,3-5,9-10H2,1-2H3,(H2,24,32)/t13-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245780 (US9428511, 73 | US9428511, 74 | US9428511, 75) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(C)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-3-13-9-30(21(33)22(12-23)4-5-22)10-16(13)27-18-15(19(24)32)7-26-31-11-17(28-20(18)31)14-6-25-29(2)8-14/h6-8,11,13,16,27H,3-5,9-10H2,1-2H3,(H2,24,32)/t13-,16+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245756 (US9428511, 48) Show SMILES CCCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CN(C[C@H]3CC)C(=O)C3(CC3)C#N)c2n1 Show InChI InChI=1S/C24H29N9O2/c1-3-7-32-11-16(8-27-32)19-13-33-22(30-19)20(17(9-28-33)21(26)34)29-18-12-31(10-15(18)4-2)23(35)24(14-25)5-6-24/h8-9,11,13,15,18,29H,3-7,10,12H2,1-2H3,(H2,26,34)/t15-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50509622 (CHEMBL4455462) Show SMILES Cc1cccc(n1)-c1ncn(CC(F)F)c1-c1ccc2ncc(C(N)=O)n2c1 Show InChI InChI=1S/C19H16F2N6O/c1-11-3-2-4-13(25-11)17-18(26(10-24-17)9-15(20)21)12-5-6-16-23-7-14(19(22)28)27(16)8-12/h2-8,10,15H,9H2,1H3,(H2,22,28)	PDB MMDB 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
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245753 (US9428511, 45) Show SMILES CC[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cn(C)nc1C)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C23H27N9O2/c1-4-14-8-31(22(34)23(12-24)5-6-23)10-17(14)27-19-15(20(25)33)7-26-32-11-18(28-21(19)32)16-9-30(3)29-13(16)2/h7,9,11,14,17,27H,4-6,8,10H2,1-3H3,(H2,25,33)/t14-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245736 (US9428511, 28) Show SMILES CCCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@@H]3CN(C[C@@H]3C)C(=O)C3(CC3)C#N)c2n1 Show InChI InChI=1S/C23H27N9O2/c1-3-6-31-10-15(7-26-31)18-12-32-21(29-18)19(16(8-27-32)20(25)33)28-17-11-30(9-14(17)2)22(34)23(13-24)4-5-23/h7-8,10,12,14,17,28H,3-6,9,11H2,1-2H3,(H2,25,33)/t14-,17+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245784 (US9428511, 68) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(C[C@H](C)O)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C24H29N9O3/c1-3-15-9-31(23(36)24(13-25)4-5-24)11-18(15)29-20-17(21(26)35)7-28-33-12-19(30-22(20)33)16-6-27-32(10-16)8-14(2)34/h6-7,10,12,14-15,18,29,34H,3-5,8-9,11H2,1-2H3,(H2,26,35)/t14-,15-,18+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Prostaglandin G/H synthase 2 (Homo sapiens (Human))	BDBM50272092 (5-chloro-3-(3-chlorophenyl)-2-(4-(methylsulfonyl)p...) Show SMILES CS(=O)(=O)c1ccc(cc1)-c1[nH]c2ccc(Cl)cc2c1-c1cccc(Cl)c1 Show InChI InChI=1S/C21H15Cl2NO2S/c1-27(25,26)17-8-5-13(6-9-17)21-20(14-3-2-4-15(22)11-14)18-12-16(23)7-10-19(18)24-21/h2-12,24H,1H3	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	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Technology and Science Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin)				Eur J Med Chem 43: 1297-303 (2008) Article DOI: 10.1016/j.ejmech.2007.06.022 BindingDB Entry DOI: 10.7270/Q2CC10F1
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245734 (US9428511, 26) Show SMILES C[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cn(C)nc1C)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C22H25N9O2/c1-12-7-30(21(33)22(11-23)4-5-22)9-16(12)26-18-14(19(24)32)6-25-31-10-17(27-20(18)31)15-8-29(3)28-13(15)2/h6,8,10,12,16,26H,4-5,7,9H2,1-3H3,(H2,24,32)/t12-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245776 (US9428511, 69) Show SMILES CC[C@H]1CN(C[C@H]1Nc1c(cnn2cc(nc12)-c1cnn(C[C@@H](C)O)c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C24H29N9O3/c1-3-15-9-31(23(36)24(13-25)4-5-24)11-18(15)29-20-17(21(26)35)7-28-33-12-19(30-22(20)33)16-6-27-32(10-16)8-14(2)34/h6-7,10,12,14-15,18,29,34H,3-5,8-9,11H2,1-2H3,(H2,26,35)/t14-,15+,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM245738 (US9428511, 30) Show SMILES C[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1ccc2n(C)ncc2c1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C25H25N9O2/c1-14-10-33(24(36)25(13-26)5-6-25)11-18(14)30-21-17(22(27)35)9-29-34-12-19(31-23(21)34)15-3-4-20-16(7-15)8-28-32(20)2/h3-4,7-9,12,14,18,30H,5-6,10-11H2,1-2H3,(H2,27,35)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.800	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245755 (US9428511, 47) Show SMILES CC[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cnn(c1)C1CC1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C24H27N9O2/c1-2-14-9-31(23(35)24(13-25)5-6-24)11-18(14)29-20-17(21(26)34)8-28-33-12-19(30-22(20)33)15-7-27-32(10-15)16-3-4-16/h7-8,10,12,14,16,18,29H,2-6,9,11H2,1H3,(H2,26,34)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50509619 (CHEMBL4440988) Show SMILES NC(=O)c1cnc2ccc(nn12)-c1c(ncn1CC(F)F)-c1ccc(F)cc1 Show InChI InChI=1S/C18H13F3N6O/c19-11-3-1-10(2-4-11)16-17(26(9-24-16)8-14(20)21)12-5-6-15-23-7-13(18(22)28)27(15)25-12/h1-7,9,14H,8H2,(H2,22,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245743 (US9428511, 35) Show SMILES C[C@@H]1CN(C[C@@H]1Nc1c(cnn2cc(nc12)-c1cnn(c1)C1CC1)C(N)=O)C(=O)C1(CC1)C#N Show InChI InChI=1S/C23H25N9O2/c1-13-8-30(22(34)23(12-24)4-5-23)10-17(13)28-19-16(20(25)33)7-27-32-11-18(29-21(19)32)14-6-26-31(9-14)15-2-3-15/h6-7,9,11,13,15,17,28H,2-5,8,10H2,1H3,(H2,25,33)/t13-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245719 (US9428511, 11) Show SMILES CC(C)n1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CN(C[C@H]3C)c3ncc(cn3)C#N)c2n1 Show InChI InChI=1S/C23H25N11O/c1-13(2)33-10-16(7-28-33)19-12-34-22(31-19)20(17(8-29-34)21(25)35)30-18-11-32(9-14(18)3)23-26-5-15(4-24)6-27-23/h5-8,10,12-14,18,30H,9,11H2,1-3H3,(H2,25,35)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.900	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM245709 (US9428511, 1 | US9428511, 2) Show SMILES CCn1cc(cn1)-c1cn2ncc(C(N)=O)c(N[C@H]3CN(C[C@H]3C)c3ccc(cn3)C#N)c2n1 Show InChI InChI=1S/C23H24N10O/c1-3-32-11-16(8-27-32)19-13-33-23(30-19)21(17(9-28-33)22(25)34)29-18-12-31(10-14(18)2)20-5-4-15(6-24)7-26-20/h4-5,7-9,11,13-14,18,29H,3,10,12H2,1-2H3,(H2,25,34)/t14-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	25
Bristol-Myers Squibb Company US Patent					Assay Description The assay reactions were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and su...				US Patent US9428511 (2016) BindingDB Entry DOI: 10.7270/Q27080B9
					More data for this Ligand-Target Pair
TGF-beta receptor type-1 (Homo sapiens (Human))	BDBM50509621 (CHEMBL4458215) Show SMILES Cc1cccc(n1)-c1ncn(CC(F)F)c1-c1ccc2nccn2c1 Show InChI InChI=1S/C18H15F2N5/c1-12-3-2-4-14(23-12)17-18(25(11-22-17)10-15(19)20)13-5-6-16-21-7-8-24(16)9-13/h2-9,11,15H,10H2,1H3	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Research & Development Curated by ChEMBL					Assay Description Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis				ACS Med Chem Lett 11: 172-178 (2020) Article DOI: 10.1021/acsmedchemlett.9b00552 BindingDB Entry DOI: 10.7270/Q2MP56K3
					More data for this Ligand-Target Pair				3D Structure (crystal)

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