BDBM50452870 CHEMBL4203118

SMILES: Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21

InChI Key: InChIKey=UZAPAHIWOLYIFO-UHFFFAOYSA-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 = 50452870   

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
DNA Gyrase (Escherichia coli (strain K12))	BDBM50452870 (CHEMBL4203118) Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21 Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.50E+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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50452870 (CHEMBL4203118) Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21 Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2	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))	BDBM50452870 (CHEMBL4203118) Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21 Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2	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	1.30E+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
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50452870 (CHEMBL4203118) Show SMILES Fc1cc2c(cc1-c1ccncc1)n(C1CC1)c(=O)c1nccn21 Show InChI InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2	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	1.50E+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