Found 58 hits with Last Name = 'chopra' and Initial = 's' 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 |
|---|
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| DrugBank
PDB
| 0.00700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM36537
(2-phenoxylphenol | PT51 | US10071965, Compound PT5...)Show InChI InChI=1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H | PDB
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| | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM36538
(5-fluoro-2-phenoxylphenol | PT55 | US10071965, Com...)Show InChI InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H | PDB
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| MMDB
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UniChem
| | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM36539
(5-chloro-2-phenoxylphenol | PT52 | US10071965, Com...)Show InChI InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H | PDB
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| | 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM36542
(5-methyl-2-phenoxylphenol | PT53 | US10071965, Com...)Show InChI InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3 | PDB
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| | 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM8726
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H | PDB
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| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443008
(Pyridomycin)Show SMILES CC\C(C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |r| Show InChI InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1 | PDB
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| 4.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443008
(Pyridomycin)Show SMILES CC\C(C)=C1/OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O |r| Show InChI InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)20(31-25(35)21-19(32)9-7-11-29-21)24(34)30-18(12-17-8-6-10-28-13-17)22(33)15(3)26(36)39-23/h6-11,13,15-16,18,20,22,32-33H,5,12H2,1-4H3,(H,30,34)(H,31,35)/b23-14-/t15-,16-,18+,20+,22+/m1/s1 | PDB
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| 6.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481806
(CHEMBL5269135)Show SMILES NS(=O)(=O)C1C=CC(NC(=O)CCCN2CCOCC2)C=C1 |c:5,21,(4.09,-27.1,;3.32,-25.77,;2.92,-24.27,;4.81,-25.36,;1.78,-25.76,;1.02,-27.09,;-.52,-27.09,;-1.3,-25.76,;-2.84,-25.77,;-3.61,-24.43,;-2.84,-23.1,;-5.15,-24.44,;-5.92,-23.1,;-7.46,-23.1,;-8.23,-21.77,;-7.45,-20.44,;-8.22,-19.11,;-9.76,-19.11,;-10.53,-20.44,;-9.76,-21.78,;-.52,-24.43,;1.02,-24.43,)| Show InChI InChI=1S/C14H23N3O4S/c15-22(19,20)13-5-3-12(4-6-13)16-14(18)2-1-7-17-8-10-21-11-9-17/h3-6,12-13H,1-2,7-11H2,(H,16,18)(H2,15,19,20) | PDB
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| | n/a | n/a | 0.310 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481809
(CHEMBL5268904)Show SMILES COc1cc(\C=N\c2ccc(cc2)S(N)(=O)=O)ccc1C(C)=O Show InChI InChI=1S/C16H16N2O4S/c1-11(19)15-8-3-12(9-16(15)22-2)10-18-13-4-6-14(7-5-13)23(17,20)21/h3-10H,1-2H3,(H2,17,20,21)/b18-10+ | PDB
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| | n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481808
(CHEMBL5273284)Show SMILES NS(=O)(=O)c1ccc(cc1)\N=C\C1=C(Cl)CCC=C1 |c:13,18| Show InChI InChI=1S/C13H13ClN2O2S/c14-13-4-2-1-3-10(13)9-16-11-5-7-12(8-6-11)19(15,17)18/h1,3,5-9H,2,4H2,(H2,15,17,18)/b16-9+ | PDB
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| | n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481807
(CHEMBL5291446)Show SMILES NS(=O)(=O)C1C=CC(NC(=O)CCCCN2CCOCC2)C=C1 |c:5,22,(23.8,-27.71,;23.03,-26.38,;22.63,-24.88,;24.52,-25.97,;21.49,-26.38,;20.73,-27.7,;19.19,-27.7,;18.41,-26.38,;16.87,-26.38,;16.1,-25.05,;16.87,-23.71,;14.56,-25.05,;13.79,-23.72,;12.25,-23.72,;11.48,-22.39,;9.94,-22.39,;9.18,-21.05,;7.64,-21.05,;6.87,-22.38,;7.64,-23.72,;9.18,-23.72,;19.19,-25.04,;20.73,-25.04,)| Show InChI InChI=1S/C15H25N3O4S/c16-23(20,21)14-6-4-13(5-7-14)17-15(19)3-1-2-8-18-9-11-22-12-10-18/h4-7,13-14H,1-3,8-12H2,(H,17,19)(H2,16,20,21) | PDB
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| | n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50443004
(CHEMBL3088173)Show SMILES Cc1csc(n1)C(C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 Show InChI InChI=1S/C18H16F2N6OS2/c1-10-9-28-15(21-10)18(2,27)16-23-24-17(29-16)22-14-6-7-26(25-14)8-11-12(19)4-3-5-13(11)20/h3-7,9,27H,8H2,1-2H3,(H,22,24,25) | PDB
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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Ligand-Target Pair |
3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50481812
(CHEMBL5284077)Show InChI InChI=1S/C14H14N2O3S/c15-20(18,19)13-7-5-11(6-8-13)9-16-10-12-3-1-2-4-14(12)17/h1-8,10,17H,9H2,(H2,15,18,19)/b16-10+ | PDB
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| | n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50399407
(CHEMBL2178284 | MUT056399)Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20) | PDB
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| | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50399407
(CHEMBL2178284 | MUT056399)Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20) | PDB
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| | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50052244
(CHEMBL1652621)Show SMILES CN(Cc1oc2ccccc2c1C)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+ | PDB
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| | n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50399407
(CHEMBL2178284 | MUT056399)Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20) | PDB
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| | n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50399407
(CHEMBL2178284 | MUT056399)Show InChI InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20) | PDB
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| | n/a | n/a | 58 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8767
(1,2,3,4-Tetrahydropyrido[3,4-b]indole 3 | 4-({9-[(...)Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(O)cc2)cc1 Show InChI InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2 | PDB
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| | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50123848
(CHEMBL3623422)Show InChI InChI=1S/C20H18ClNO3/c1-14-10-15(21)8-9-19(14)25-20-12-22(2)16(11-18(20)23)13-24-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3 | PDB
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| | n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8786
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 30 | 2-({9-...)Show SMILES Cc1ccc(C(=O)N2CCc3c(C2)n(Cc2ccc(O)cc2)c2ccccc32)c(O)c1 Show InChI InChI=1S/C26H24N2O3/c1-17-6-11-22(25(30)14-17)26(31)27-13-12-21-20-4-2-3-5-23(20)28(24(21)16-27)15-18-7-9-19(29)10-8-18/h2-11,14,29-30H,12-13,15-16H2,1H3 | PDB
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| | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8735
((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...)Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+ | PDB
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| | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50123812
(CHEMBL3623402)Show InChI InChI=1S/C18H14ClNO3/c1-12-9-13(19)4-7-17(12)23-18-11-22-15(10-16(18)21)6-5-14-3-2-8-20-14/h2-11,20H,1H3/b6-5+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50052232
(CHEMBL3322718)Show SMILES Cc1c(oc2ccccc12)C1CN(C1)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H21N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8787
(1,2,3,4-tetrahydro pyrido[3,4-b]indole 31 | 5-chlo...)Show SMILES Oc1ccc(Cn2c3CN(CCc3c3ccccc23)C(=O)c2ccc(Cl)cc2O)cc1 Show InChI InChI=1S/C25H21ClN2O3/c26-17-7-10-21(24(30)13-17)25(31)27-12-11-20-19-3-1-2-4-22(19)28(23(20)15-27)14-16-5-8-18(29)9-6-16/h1-10,13,29-30H,11-12,14-15H2 | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8739
(4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-...)Show InChI InChI=1S/C18H18N2O/c1-14-3-5-15(6-4-14)11-20-12-18(19-13-20)16-7-9-17(21-2)10-8-16/h3-10,12-13H,11H2,1-2H3 | PDB
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50366855
(CHEMBL525803 | Chloropeptin)Show SMILES CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3cccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H](c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@H]4C(=O)N[C@H](c4cc(Cl)c(O)c(Cl)c4)C1=O)c[nH]c35)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1 |r| Show InChI InChI=1S/C61H45Cl6N7O15/c1-74-43(56(82)73-48(61(87)88)25-7-9-31(75)10-8-25)13-24-5-11-32(12-6-24)89-44-22-26-14-35(51(44)77)34-4-2-3-33-30(23-68-49(33)34)21-42(69-59(85)50(76)29-19-40(66)54(80)41(67)20-29)55(81)70-46(27-15-36(62)52(78)37(63)16-27)57(83)71-45(26)58(84)72-47(60(74)86)28-17-38(64)53(79)39(65)18-28/h2-12,14-20,22-23,42-43,45-48,68,75,77-80H,13,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t42-,43+,45-,46-,47-,48-/m1/s1 | PDB
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481813
(CHEMBL5274978)Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50481813
(CHEMBL5274978)Show SMILES NS(=O)(=O)c1ccc(C\N=C\c2ccc(cc2)[N+]([O-])=O)cc1 Show InChI InChI=1S/C14H13N3O4S/c15-22(20,21)14-7-3-12(4-8-14)10-16-9-11-1-5-13(6-2-11)17(18)19/h1-9H,10H2,(H2,15,20,21)/b16-9+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481814
(CHEMBL5276897)Show InChI InChI=1S/C14H13ClN2O2S/c15-14-4-2-1-3-12(14)10-17-9-11-5-7-13(8-6-11)20(16,18)19/h1-8,10H,9H2,(H2,16,18,19)/b17-10+ | PDB
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8744
(1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)Show InChI InChI=1S/C15H14N2S/c1-12-2-4-13(5-3-12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3 | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Haemophilus influenzae) | BDBM8735
((2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-meth...)Show SMILES CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c1cnc2NC(=O)CCc2c1 Show InChI InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+ | KEGG
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Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50481814
(CHEMBL5276897)Show InChI InChI=1S/C14H13ClN2O2S/c15-14-4-2-1-3-12(14)10-17-9-11-5-7-13(8-6-11)20(16,18)19/h1-8,10H,9H2,(H2,16,18,19)/b17-10+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50123849
(CHEMBL3623421)Show InChI InChI=1S/C19H16ClNO3/c1-13-9-14(20)7-8-18(13)24-19-11-21-15(10-17(19)22)12-23-16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,21,22) | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50481811
(CHEMBL5268765)Show InChI InChI=1S/C8H11NO3S/c1-13(11,12)9-6-7-4-2-3-5-8(7)10/h2,4,6,10H,3,5H2,1H3/b9-6+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481815
(CHEMBL5268393)Show InChI InChI=1S/C15H16N2O3S/c1-20-14-6-2-12(3-7-14)10-17-11-13-4-8-15(9-5-13)21(16,18)19/h2-10H,11H2,1H3,(H2,16,18,19)/b17-10+ | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50295341
(CHEMBL3597020)Show SMILES CC1(C)CCC(Cc2cc(O)c(-c3ccccc3)c(=O)[nH]2)CC1 Show InChI InChI=1S/C20H25NO2/c1-20(2)10-8-14(9-11-20)12-16-13-17(22)18(19(23)21-16)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3,(H2,21,22,23) | PDB
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3D Structure (crystal) |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50478735
(CHEBI:65655 | COMPLESTATINS A)Show SMILES [H][C@@]12NC(=O)[C@H](NC(=O)[C@@H](CC3C(=O)Nc4cc(ccc34)-c3cc1cc(Oc1ccc(C[C@H](N(C)C(=O)[C@H](NC2=O)c2cc(Cl)c(O)c(Cl)c2)C(=O)N[C@@H](C(O)=O)c2ccc(O)cc2)cc1)c3O)NC(=O)C(=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 |r| Show InChI InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1 | PDB
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50259934
(5,7-diacetyl-6-(5-carboxy-6,7-dihydroxy-4-oxo-4H-c...)Show SMILES CC(=O)c1cc2c(oc3cc(O)c(O)c(C(O)=O)c3c2=O)c(C(C)=O)c1-c1coc2cc(O)c(O)c(C(O)=O)c2c1=O |(20.43,6.8,;19.44,5.59,;17.89,5.83,;20.23,4.23,;21.56,5,;22.9,4.23,;22.9,2.7,;24.24,1.92,;25.57,2.7,;26.89,1.92,;28.22,2.7,;29.56,1.92,;28.22,4.23,;29.56,5,;26.89,5,;26.89,6.56,;28.24,7.35,;25.53,7.35,;25.57,4.23,;24.24,5,;24.24,6.56,;21.56,1.92,;21.56,.39,;20.23,-.38,;22.9,-.38,;20.23,2.7,;18.87,1.94,;18.85,.4,;17.49,-.34,;16.18,.44,;14.83,-.3,;13.52,.49,;12.17,-.25,;13.54,2.03,;12.22,2.82,;14.88,2.78,;14.9,4.35,;13.57,5.14,;16.27,5.1,;16.2,1.99,;17.56,2.73,;17.58,4.3,)| Show InChI InChI=1S/C28H16O14/c1-7(29)9-3-10-22(33)19-15(5-13(32)25(36)21(19)28(39)40)42-26(10)16(8(2)30)17(9)11-6-41-14-4-12(31)24(35)20(27(37)38)18(14)23(11)34/h3-6,31-32,35-36H,1-2H3,(H,37,38)(H,39,40) | PDB
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM50269745
(CHEMBL463175 | Cephalochromin | cid_160115)Show SMILES CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)| Show InChI InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3 | PDB
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| | n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50269745
(CHEMBL463175 | Cephalochromin | cid_160115)Show SMILES CC1CC(=O)c2c(O1)cc1c(c(O)cc(O)c1c2O)-c1c(O)cc(O)c2c(O)c3C(=O)CC(C)Oc3cc12 |(9.64,-2.77,;8.31,-2,;8.3,-.45,;6.96,.33,;6.95,1.87,;5.62,-.45,;5.62,-2.01,;6.96,-2.78,;4.29,-2.78,;2.96,-2.01,;1.63,-2.79,;.29,-2.02,;-1.04,-2.79,;.29,-.47,;1.62,.3,;1.62,1.84,;2.96,-.47,;4.28,.31,;4.28,1.85,;1.63,-4.32,;2.96,-5.08,;4.29,-4.31,;2.97,-6.62,;1.64,-7.4,;1.64,-8.94,;.3,-6.63,;-1.02,-7.4,;-1.02,-8.94,;-2.35,-6.64,;-3.67,-7.42,;-3.66,-8.96,;-5.01,-6.65,;-5.01,-5.12,;-6.35,-4.35,;-3.68,-4.35,;-2.36,-5.1,;-1.03,-4.33,;.3,-5.1,)| Show InChI InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3 | PDB
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Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM8720
((2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl...)Show InChI InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+ | PDB
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| | n/a | n/a | 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
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Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50481816
(CHEMBL5278258)Show SMILES CC(=O)Nc1ccc(\C=N\Cc2ccc(cc2)S(N)(=O)=O)cc1 Show InChI InChI=1S/C16H17N3O3S/c1-12(20)19-15-6-2-13(3-7-15)10-18-11-14-4-8-16(9-5-14)23(17,21)22/h2-10H,11H2,1H3,(H,19,20)(H2,17,21,22)/b18-10+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM8744
(1-[(4-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-im...)Show InChI InChI=1S/C15H14N2S/c1-12-2-4-13(5-3-12)8-17-9-15(16-11-17)14-6-7-18-10-14/h2-7,9-11H,8H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| | n/a | n/a | 3.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Haemophilus influenzae) | BDBM8720
((2E)-3-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl...)Show InChI InChI=1S/C19H20N4O/c1-22(19(24)10-8-14-7-9-18(20)21-12-14)13-16-11-15-5-3-4-6-17(15)23(16)2/h3-12H,13H2,1-2H3,(H2,20,21)/b10-8+ | KEGG
UniProtKB/SwissProt
GoogleScholar
AffyNet
| DrugBank
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH]
(Mycobacterium tuberculosis (strain ATCC 25618 / H3...) | BDBM50481819
(CHEMBL5291250)Show SMILES CC(=O)Nc1ccc(\C=N\CCc2ccc(cc2)S(C)(=O)=O)cc1 Show InChI InChI=1S/C18H20N2O3S/c1-14(21)20-17-7-3-16(4-8-17)13-19-12-11-15-5-9-18(10-6-15)24(2,22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)/b19-13+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 4.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI
(Staphylococcus aureus) | BDBM50464767
(Chalcomoracin)Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)-[#6@@H]-2-[#6@H](-[#6]-[#6](-[#6])=[#6]-[#6@@H]-2-c2c(-[#8])cc(cc2-[#8])-c2cc3ccc(-[#8])cc3o2)-c2ccc(-[#8])cc2-[#8])c1-[#8] |r,c:17| Show InChI InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
(Escherichia coli) | BDBM8739
(4-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1H-...)Show InChI InChI=1S/C18H18N2O/c1-14-3-5-15(6-4-14)11-20-12-18(19-13-20)16-7-9-17(21-2)10-8-16/h3-10,12-13H,11H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| | n/a | n/a | 6.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
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