Found 5 hits Enz. Inhib. hit(s) with Target = 'Enoyl-[acyl-carrier-protein] reductase [NADH]' and Ligand = 'BDBM50443004' 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]
(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 MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description Inhibition of Mycobacterium tuberculosis InhA using dodecenoyl-CoA as substrate in presence of NADH by fluorimetric analysis |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca India Pvt. Ltd.
Curated by ChEMBL
| Assay Description Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in ... |
J Med Chem 56: 8533-42 (2013)
Article DOI: 10.1021/jm4012033 BindingDB Entry DOI: 10.7270/Q2SB4769 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description Binding affinity to Mycobacterium tuberculosis InhA in presence of NADH |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
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 MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | n/a | 9.30E+3 | n/a | n/a | n/a | n/a | n/a |
CNRS
Curated by ChEMBL
| Assay Description Binding affinity to Mycobacterium tuberculosis InhA in presence of NAD+ |
Eur J Med Chem 146: 318-343 (2018)
Article DOI: 10.1016/j.ejmech.2018.01.047 BindingDB Entry DOI: 10.7270/Q2GF0X12 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |