BDBM50452872 CHEMBL4210894

SMILES: N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F

InChI Key: InChIKey=FBYRCTKKXBIHCM-JTQLQIEISA-N

Data: 4 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 4 hits for monomerid = 50452872   

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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50452872 (CHEMBL4210894) Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r| Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Inhibition of human ERG transfected in CHO cells by patch clamp method				J Med Chem 61: 3565-3581 (2018) Article DOI: 10.1021/acs.jmedchem.7b01892 BindingDB Entry DOI: 10.7270/Q2765HX2
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50452872 (CHEMBL4210894) Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r| Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Inhibition of CYP3A4-mediated testosterone metabolism in human liver microsomes				J Med Chem 61: 3565-3581 (2018) Article DOI: 10.1021/acs.jmedchem.7b01892 BindingDB Entry DOI: 10.7270/Q2765HX2
					More data for this Ligand-Target Pair
DNA Gyrase (Escherichia coli (strain K12))	BDBM50452872 (CHEMBL4210894) Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r| Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.19E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Inhibition of Escherichia coli DNA gyrase A2B2 using relaxed pNO1 as substrate				J Med Chem 61: 3565-3581 (2018) Article DOI: 10.1021/acs.jmedchem.7b01892 BindingDB Entry DOI: 10.7270/Q2765HX2
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50452872 (CHEMBL4210894) Show SMILES N[C@H]1CCN(C1)c1cc2n(C3CC3)c(=O)c3nccn3c2cc1F |r| Show InChI InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Sanofi R&D Curated by ChEMBL					Assay Description Inhibition of CYP3A4-mediated midazolam metabolism in human liver microsomes				J Med Chem 61: 3565-3581 (2018) Article DOI: 10.1021/acs.jmedchem.7b01892 BindingDB Entry DOI: 10.7270/Q2765HX2
					More data for this Ligand-Target Pair