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BDBM50425950 CHEMBL2311561::Isoniazid-NAD

SMILES: NC(=O)C1=CN(C=C[C@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](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

InChI Key: InChIKey=GZPCDCKLGMEXOS-MXUAFQDZSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50425950   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50425950
PNG
(CHEMBL2311561 | Isoniazid-NAD)
Show SMILES NC(=O)C1=CN(C=C[C@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](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
Show InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.75n/an/an/an/an/an/an/an/a



Kyushu Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis InhA


Eur J Med Chem 60: 333-9 (2013)

More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (InhA)


(Mycobacterium tuberculosis)
BDBM50425950
PNG
(CHEMBL2311561 | Isoniazid-NAD)
Show SMILES NC(=O)C1=CN(C=C[C@H]1C(=O)c1ccncc1)[C@@H]1O[C@H](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
Show InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/t13-,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.75n/an/an/an/an/an/an/an/a



AstraZeneca India Pvt. Ltd.

Curated by ChEMBL


Assay Description
Inhibition of wild type Mycobacterium tuberculosis inhA


J Med Chem 56: 8533-42 (2013)

More data for this
Ligand-Target Pair