BDBM50442997 CHEMBL3088172

SMILES: Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1

InChI Key: InChIKey=UXRSVTXAGGLLHU-SFHVURJKSA-N

Data: 1 IC50  3 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50442997   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442997 (CHEMBL3088172) Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 |r| 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)/t18-/m0/s1	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
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis NADH-bound form of full length inhA (1 to 255) by SPR assay				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-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442997 (CHEMBL3088172) Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 |r| 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)/t18-/m0/s1	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
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-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442997 (CHEMBL3088172) Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 |r| 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)/t18-/m0/s1	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
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis NAD+-bound form of full length inhA (1 to 255) by isothermal titration calorimetry assay				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-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50442997 (CHEMBL3088172) Show SMILES Cc1csc(n1)[C@](C)(O)c1nnc(Nc2ccn(Cc3c(F)cccc3F)n2)s1 |r| 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)/t18-/m0/s1	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	14	n/a	n/a	n/a	n/a	n/a
AstraZeneca India Pvt. Ltd. Curated by ChEMBL					Assay Description Binding affinity to Mycobacterium tuberculosis NADH-bound form full length inhA (1 to 255) by isothermal titration calorimetry assay				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)