Found 18 hits of Enzyme Inhibition Constant Data 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 |
|---|
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50192452
(2'-monophosphoadenosine 5'-diphosphoribose)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O Show InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5?,6-,8-,9-,10-,11-,14-,15?/m1/s1 | PDB
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| 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM11941
(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 | PDB
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| 2.40E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50366480
(ADENOSINE TRIPHOSPHATE | ATP)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| 6.10E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50368125
(ADENOSINE DIPHOSPHATE | ADP)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| 1.05E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM18137
(AMP | CHEMBL752 | US11185100, TABLE 7.3 | [(2R,3S,...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| 6.30E+6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM14671
(Fragment 1 | Phosphate | phosphoric acid)Show InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4) | PDB
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| 2.70E+7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Inhibition of Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50422885
(CHEMBL2364573 | NADPH)Show SMILES NC(=O)c1ccc[n+](c1)[C@H]1O[C@@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |r| Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11+,13-,14+,15-,16+,20-,21+/m0/s1 | PDB
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| n/a | n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50370754
(CHEMBL252929)Show SMILES Nc1nc2N(CNc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H18N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5-6,9,12,16-17H,1-2H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | PDB
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| n/a | n/a | n/a | 1.53E+5 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50368125
(ADENOSINE DIPHOSPHATE | ADP)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| n/a | n/a | n/a | 3.60E+5 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50366480
(ADENOSINE TRIPHOSPHATE | ATP)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| n/a | n/a | n/a | 1.30E+5 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50192456
([(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)Show SMILES NC(=O)C1=CN(C=CC1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O |c:6,t:3| Show InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-2/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1 | PDB
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| n/a | n/a | n/a | 6.60E+4 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM92459
(CHEMBL384759 | GDP | Guanosine Diphosphate)Show SMILES Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 | PDB
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| n/a | n/a | n/a | 3.73E+5 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50192452
(2'-monophosphoadenosine 5'-diphosphoribose)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O Show InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(36-38(25,26)27)9(22)6(34-14)2-33-40(30,31)37-39(28,29)32-1-5-8(21)10(23)15(24)35-5/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-4/t5?,6-,8-,9-,10-,11-,14-,15?/m1/s1 | PDB
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| n/a | n/a | n/a | 6.10E+4 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50192448
([(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6?,8-,9-,10-,11-,14-,15?/m1/s1 | PDB
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| n/a | n/a | n/a | 6.30E+6 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM18137
(AMP | CHEMBL752 | US11185100, TABLE 7.3 | [(2R,3S,...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | PDB
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| n/a | n/a | n/a | >5.00E+6 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM11941
(2,5-ADP | ADENOSINE-2 -5 -DIPHOSPHATE | {[(2R,3R,4...)Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O |r| Show InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 | PDB
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| n/a | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50370755
(Myprozine | NICOTINAMIDE_ADENINE_DINUCLEOTIDE | Na...)Show SMILES C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(O)=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H](N)[C@@H]1O |r,t:27,35,37,39,41| Show InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
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MCE
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 6.90E+6 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
2-dehydropantoate 2-reductase
(Escherichia coli (strain K12)) | BDBM50192451
(CHEMBL213053 | NADP+)Show SMILES NC(=O)c1ccc[n+](c1)C1OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O Show InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10?,11-,13+,14-,15+,16-,20?,21-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 5.80E+3 | n/a | n/a | n/a | n/a | n/a |
University Chemical Laboratory
Curated by ChEMBL
| Assay Description
Binding affinity to Escherichia coli KPR |
J Med Chem 49: 4992-5000 (2006)
Article DOI: 10.1021/jm060490r
BindingDB Entry DOI: 10.7270/Q28S4QQN |
More data for this
Ligand-Target Pair | |
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