Compile Data Set for Download or QSAR

Found 2065 hits with Last Name = 'fleming' and Initial = 'p'   

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
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123118 ((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123125 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123114 ((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123127 ((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123107 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123123 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123124 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123111 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123119 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES COc1cc(ccn1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C21H27N9O2/c1-21(2,3)15-9-16(29-30(15)4)25-18-13-10-23-28-19(13)27-20(26-18)24-14(11-31)12-6-7-22-17(8-12)32-5/h6-10,14,31H,11H2,1-5H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM84747 ((B) ZD6474 | US10155768, Vandetanib | US10183928, ...) Show SMILES CN1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2C)CC1 Show InChI InChI=1S/C23H25BrFN3O/c1-15-9-19-21(10-17-3-4-18(24)11-20(17)25)26-14-27-22(19)12-23(15)29-13-16-5-7-28(2)8-6-16/h3-4,9,11-12,14,16H,5-8,10,13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10202365 (2019) BindingDB Entry DOI: 10.7270/Q2736T1G
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM84747 ((B) ZD6474 | US10155768, Vandetanib | US10183928, ...) Show SMILES CN1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2C)CC1 Show InChI InChI=1S/C23H25BrFN3O/c1-15-9-19-21(10-17-3-4-18(24)11-20(17)25)26-14-27-22(19)12-23(15)29-13-16-5-7-28(2)8-6-16/h3-4,9,11-12,14,16H,5-8,10,13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HE...				J Med Chem 51: 1231-41 (2008) BindingDB Entry DOI: 10.7270/Q22V2JDM
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM461424 (US10774070, Compound Vandetanib | US10807986, Exam...) Show SMILES CN1CCC(COc2cc3ncnc(Cc4ccc(Br)cc4F)c3cc2C)CC1 Show InChI InChI=1S/C23H25BrFN3O/c1-15-9-19-21(10-17-3-4-18(24)11-20(17)25)26-14-27-22(19)12-23(15)29-13-16-5-7-28(2)8-6-16/h3-4,9,11-12,14,16H,5-8,10,13H2,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In order to assess the activity of chemical compounds against the relevant kinase of interest, the Caliper LifeSciences electrophoretic mobility shif...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123124 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCc3cc(=O)c(O)cn3O)c3ccccc3)nc3[nH]ncc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C27H32N10O6/c1-27(2,3)22-11-23(33-36(22)4)31-24-21-13-29-35-43(21)34-25(32-24)30-18(16-8-6-5-7-9-16)15-42-26(40)28-12-17-10-19(38)20(39)14-37(17)41/h5-11,13-14,18,35,39,41H,12,15H2,1-4H3,(H,28,40)(H2,30,31,32,33,34)/t18-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388101 (CHEMBL2059380) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cc(cnc1OC)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-12-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(12)29-14)11-6-10(8-28-20(11)36-2)19-30-31-21(35)37-19/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123122 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123114 ((1R,2S)-1-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231666 (N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231665 (1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123125 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES CN1[C@H](CNC(=O)OC[C@H](Nc2nc(Nc3cc(n(C)n3)C(C)(C)C)c3c[nH]nc3n2)c2ccccc2)CNC1=O Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-11-21(36-38(20)5)32-22-18-14-30-35-23(18)34-24(33-22)31-19(16-9-7-6-8-10-16)15-41-26(40)29-13-17-12-28-25(39)37(17)4/h6-11,14,17,19H,12-13,15H2,1-5H3,(H,28,39)(H,29,40)(H3,30,31,32,33,34,35,36)/t17-,19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123122 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H31N9O3/c1-24(2,3)18-12-19(32-33(18)4)28-20-16-13-26-31-21(16)30-22(29-20)27-17(15-8-6-5-7-9-15)14-36-23(35)25-10-11-34/h5-9,12-13,17,34H,10-11,14H2,1-4H3,(H,25,35)(H3,26,27,28,29,30,31,32)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123117 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES COc1ccc(cc1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C22H28N8O2/c1-22(2,3)17-10-18(29-30(17)4)25-19-15-11-23-28-20(15)27-21(26-19)24-16(12-31)13-6-8-14(32-5)9-7-13/h6-11,16,31H,12H2,1-5H3,(H3,23,24,25,26,27,28,29)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388100 (CHEMBL2059379) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cnc(OC)c(c1)-c1n[nH]c(=O)o1)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C22H17F3N8O4/c1-3-26-18(34)14-7-11-16(33-5-4-15(32-33)22(23,24)25)13(9-27-17(11)29-14)10-6-12(19(36-2)28-8-10)20-30-31-21(35)37-20/h4-9H,3H2,1-2H3,(H,26,34)(H,27,29)(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123123 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123118 ((S)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3cccc(F)c3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H25FN8O/c1-21(2,3)16-9-17(29-30(16)4)25-18-14-10-23-28-19(14)27-20(26-18)24-15(11-31)12-6-5-7-13(22)8-12/h5-10,15,31H,11H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123111 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123108 (((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylam...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)C3CCCCC3)nc3n[nH]cc23)cc1C(C)(C)C |r| Show InChI InChI=1S/C21H32N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h10-11,13,15,30H,5-9,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Escherichia coli)	BDBM123127 ((R)-((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)N3CCOC(CN)C3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18?,20-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (25 μL) were carried out in 25 mM Tris-HCl pH 8.0, 10 mM ammonium sulfate, 1.25 mM DTT, 0.002% Brij-35, 10 mM MgCl2, 40 μM UN...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388092 (CHEMBL2059196) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(O)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C20H15F3N6O3/c1-2-25-18(30)14-6-12-16(29-4-3-15(28-29)20(21,22)23)13(9-26-17(12)27-14)10-5-11(19(31)32)8-24-7-10/h3-9H,2H2,1H3,(H,25,30)(H,26,27)(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM50363397 (CHEMBL1946170 | REGORAFENIB | US10183928, Regorafe...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 Show InChI InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HE...				J Med Chem 51: 1231-41 (2008) BindingDB Entry DOI: 10.7270/Q22V2JDM
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM50363397 (CHEMBL1946170 | REGORAFENIB | US10183928, Regorafe...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 Show InChI InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10202365 (2019) BindingDB Entry DOI: 10.7270/Q2736T1G
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM50363397 (CHEMBL1946170 | REGORAFENIB | US10183928, Regorafe...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1 Show InChI InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	DrugBank US Patent	n/a	n/a	5.10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In order to assess the activity of chemical compounds against the relevant kinase of interest, the Caliper LifeSciences electrophoretic mobility shif...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123121 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C22H27N9O3/c1-22(2,3)16-10-17(29-31(16)4)25-18-14-11-23-28-19(14)27-20(26-18)24-15(12-34-21(32)30-33)13-8-6-5-7-9-13/h5-11,15,33H,12H2,1-4H3,(H,30,32)(H3,23,24,25,26,27,28,29)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123113 ((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cc1cc(on1)[C@H](CO)Nc1nc(Nc2cc(n(C)n2)C(C)(C)C)c2c[nH]nc2n1 Show InChI InChI=1S/C19H25N9O2/c1-10-6-13(30-27-10)12(9-29)21-18-23-16(11-8-20-25-17(11)24-18)22-15-7-14(19(2,3)4)28(5)26-15/h6-8,12,29H,9H2,1-5H3,(H3,20,21,22,23,24,25,26)/t12-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123126 ((R)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN3CCC(=O)N3)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C27H35N11O3/c1-27(2,3)20-14-21(35-37(20)4)31-23-18-15-29-34-24(18)33-25(32-23)30-19(17-8-6-5-7-9-17)16-41-26(40)28-11-13-38-12-10-22(39)36-38/h5-9,14-15,19H,10-13,16H2,1-4H3,(H,28,40)(H,36,39)(H3,29,30,31,32,33,34,35)/t19-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank US Patent	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10202365 (2019) BindingDB Entry DOI: 10.7270/Q2736T1G
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank US Patent	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) was incubated in a total of 12.5 μL of buffer (100 mM HE...				J Med Chem 51: 1231-41 (2008) BindingDB Entry DOI: 10.7270/Q22V2JDM
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM16673 (4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamo...) Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1 Show InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank US Patent	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In order to assess the activity of chemical compounds against the relevant kinase of interest, the Caliper LifeSciences electrophoretic mobility shif...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123115 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccccn3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-9-16(28-29(15)4)24-17-12-10-22-27-18(12)26-19(25-17)23-14(11-30)13-7-5-6-8-21-13/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123112 ((S)-2-(4-(5-tert-butyl-1-methyl-1H-pyrazol-3-ylami...) Show SMILES Cn1nc(Nc2nc(N[C@H](CO)c3ccccc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C21H26N8O/c1-21(2,3)16-10-17(28-29(16)4)24-18-14-11-22-27-19(14)26-20(25-18)23-15(12-30)13-8-6-5-7-9-13/h5-11,15,30H,12H2,1-4H3,(H3,22,23,24,25,26,27,28)/t15-/m1/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123105 ((S)-2-(4-(5-tert-butyl-1H-pyrazol-3-ylamino)-1H-py...) Show SMILES CC(C)c1cc(Nc2nc(N[C@@H](CO)C3CCCCC3)nc3n[nH]cc23)[nH]n1 |r| Show InChI InChI=1S/C19H28N8O/c1-11(2)14-8-16(26-25-14)22-17-13-9-20-27-18(13)24-19(23-17)21-15(10-28)12-6-4-3-5-7-12/h8-9,11-12,15,28H,3-7,10H2,1-2H3,(H4,20,21,22,23,24,25,26,27)/t15-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123120 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3ccncc3Cl)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H24ClN9O/c1-20(2,3)15-7-16(29-30(15)4)25-17-12-8-23-28-18(12)27-19(26-17)24-14(10-31)11-5-6-22-9-13(11)21/h5-9,14,31H,10H2,1-4H3,(H3,23,24,25,26,27,28,29)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase (Pseudomonas aeruginosa (G-proteobacteria))	BDBM123116 ((R)-2-((4-((5-(tert-butyl)-1-methyl-1H-pyrazol-3-y...) Show SMILES Cn1nc(Nc2nc(N[C@@H](CO)c3cccnc3)nc3n[nH]cc23)cc1C(C)(C)C Show InChI InChI=1S/C20H25N9O/c1-20(2,3)15-8-16(28-29(15)4)24-17-13-10-22-27-18(13)26-19(25-17)23-14(11-30)12-6-5-7-21-9-12/h5-10,14,30H,11H2,1-4H3,(H3,22,23,24,25,26,27,28)/t14-/m0/s1	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	25
AstraZeneca India Pvt. Ltd.					Assay Description The reactions (50 μL) were carried out in 50 mM Tris-HCl pH 8.0, 20 mM ammonium sulfate, 2.5 mM DTT, 0.002% Brij-35, 1 mM MgCl2, 18 μM UNAM...				ACS Chem Biol 9: 2274-82 (2014) Article DOI: 10.1021/cb500360c BindingDB Entry DOI: 10.7270/Q2KS6Q7X
					More data for this Ligand-Target Pair
DNA gyrase subunit B (Staphylococcus aureus)	BDBM50388097 (CHEMBL2059375) Show SMILES CCNC(=O)c1cc2c(c(cnc2[nH]1)-c1cncc(c1)C(N)=O)-n1ccc(n1)C(F)(F)F Show InChI InChI=1S/C20H16F3N7O2/c1-2-26-19(32)14-6-12-16(30-4-3-15(29-30)20(21,22)23)13(9-27-18(12)28-14)10-5-11(17(24)31)8-25-7-10/h3-9H,2H2,1H3,(H2,24,31)(H,26,32)(H,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli BL21(DE3) cells assessed ATP hydrolysis activity after 18 to 24 hrs by...				Bioorg Med Chem Lett 22: 5150-6 (2012) Article DOI: 10.1016/j.bmcl.2012.05.128 BindingDB Entry DOI: 10.7270/Q2D79CG0
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret [V804L] (Homo sapiens (Human))	BDBM345846 (US10202365, Compound 23 | US10774070, Compound 23) Show SMILES C[C@H](NC(=O)c1ncc(cc1C)-c1nc(C)cc(Nc2cc(C)[nH]n2)n1)c1ccc(nc1)-n1cccn1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEPES ...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM345847 (US10202365, Compound 24 | US10774070, Compound 24) Show SMILES Cc1cc(C)n(n1)-c1ccc(CNC(=O)c2ccc(cn2)-c2nc(C)cc(Nc3cc(C)[nH]n3)n2)cn1 Show InChI InChI=1S/C26H26N10O/c1-15-10-22(31-23-11-16(2)33-34-23)32-25(30-15)20-6-7-21(27-14-20)26(37)29-13-19-5-8-24(28-12-19)36-18(4)9-17(3)35-36/h5-12,14H,13H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret [V804L] (Homo sapiens (Human))	BDBM345847 (US10202365, Compound 24 | US10774070, Compound 24) Show SMILES Cc1cc(C)n(n1)-c1ccc(CNC(=O)c2ccc(cn2)-c2nc(C)cc(Nc3cc(C)[nH]n3)n2)cn1 Show InChI InChI=1S/C26H26N10O/c1-15-10-22(31-23-11-16(2)33-34-23)32-25(30-15)20-6-7-21(27-14-20)26(37)29-13-19-5-8-24(28-12-19)36-18(4)9-17(3)35-36/h5-12,14H,13H2,1-4H3,(H,29,37)(H2,30,31,32,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEPES ...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM345848 (US10202365, Compound 25 | US10774070, Compound 25) Show SMILES C[C@H](NC(=O)c1ccc(cn1)-c1nc(C)cc(Nc2cc(C)[nH]n2)n1)c1ccc(nc1)-n1cc(F)cn1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret [V804L] (Homo sapiens (Human))	BDBM345848 (US10202365, Compound 25 | US10774070, Compound 25) Show SMILES C[C@H](NC(=O)c1ccc(cn1)-c1nc(C)cc(Nc2cc(C)[nH]n2)n1)c1ccc(nc1)-n1cc(F)cn1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEPES ...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret (Homo sapiens (Human))	BDBM345849 (US10202365, Compound 26 | US10774070, Compound 26) Show SMILES Cc1cc(Nc2cc(C)nc(n2)-c2ccc(nc2)C(=O)NCc2ccc(nc2)-n2ccc(n2)C2CC2)n[nH]1 Show InChI InChI=1S/C27H26N10O/c1-16-11-23(32-24-12-17(2)34-35-24)33-26(31-16)20-6-7-22(28-15-20)27(38)30-14-18-3-8-25(29-13-18)37-10-9-21(36-37)19-4-5-19/h3,6-13,15,19H,4-5,14H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of wild type RET (ProQinase 1090-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEP...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret [V804L] (Homo sapiens (Human))	BDBM345849 (US10202365, Compound 26 | US10774070, Compound 26) Show SMILES Cc1cc(Nc2cc(C)nc(n2)-c2ccc(nc2)C(=O)NCc2ccc(nc2)-n2ccc(n2)C2CC2)n[nH]1 Show InChI InChI=1S/C27H26N10O/c1-16-11-23(32-24-12-17(2)34-35-24)33-26(31-16)20-6-7-22(28-15-20)27(38)30-14-18-3-8-25(29-13-18)37-10-9-21(36-37)19-4-5-19/h3,6-13,15,19H,4-5,14H2,1-2H3,(H,30,38)(H2,31,32,33,34,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<10	n/a	n/a	n/a	n/a	n/a	n/a
BLUEPRINT MEDICINES CORPORATION US Patent					Assay Description In each well of a 384-well plate, 7.5 nM-10 nM of mutant RET (ProQinase 1096-0000-1) is incubated in a total of 12.5 μL of buffer (100 mM HEPES ...				US Patent US10774070 (2020) BindingDB Entry DOI: 10.7270/Q2HM5CHN
					More data for this Ligand-Target Pair

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