BDBM50448861 CHEMBL3125272

SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C

InChI Key: InChIKey=NCHSTBMDNNMMEJ-BEFAXECRSA-N

Data: 5 IC50

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 5 hits for monomerid = 50448861   

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...)	BDBM50448861 (CHEMBL3125272) Show SMILES CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C |r| Show InChI InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/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	34	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluor...				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448861 (CHEMBL3125272) Show SMILES CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C |r| Show InChI InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human CYP2D6 by fluorescence assay				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50448861 (CHEMBL3125272) Show SMILES CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C |r| Show InChI InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human CYP1A2 by fluorescence assay				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448861 (CHEMBL3125272) Show SMILES CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C |r| Show InChI InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human CYP2C9 by fluorescence assay				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50448861 (CHEMBL3125272) Show SMILES CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1coc2ccccc12)NC(=O)c1cc(CC)nn1C |r| Show InChI InChI=1S/C23H27N5O4/c1-4-14-10-18(27(3)26-14)22(30)25-15-11-19(21(29)24-5-2)28(12-15)23(31)17-13-32-20-9-7-6-8-16(17)20/h6-10,13,15,19H,4-5,11-12H2,1-3H3,(H,24,29)(H,25,30)/t15-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Curated by ChEMBL					Assay Description Inhibition of human CYP2C19 by fluorescence assay				J Med Chem 57: 1276-88 (2014) Article DOI: 10.1021/jm401326j BindingDB Entry DOI: 10.7270/Q2NP25XB
					More data for this Ligand-Target Pair