BDBM50448866 CHEMBL3125270

SMILES: CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1

InChI Key: InChIKey=VSEJBALUHIPEBF-PBHICJAKSA-N

Data: 5 IC50

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 = 50448866   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid 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 2C19 (Homo sapiens (Human))	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid 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
Enoyl-ACP Reductase (InhA) (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	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
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid 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))	BDBM50448866 (CHEMBL3125270) Show SMILES CCc1cc(C(=O)N[C@@H]2C[C@H](N(C2)C(=O)c2coc3ccccc23)C(N)=O)n(CC)n1 |r| Show InChI InChI=1S/C22H25N5O4/c1-3-13-9-18(27(4-2)25-13)21(29)24-14-10-17(20(23)28)26(11-14)22(30)16-12-31-19-8-6-5-7-15(16)19/h5-9,12,14,17H,3-4,10-11H2,1-2H3,(H2,23,28)(H,24,29)/t14-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid 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