BDBM213822 EPL-BS0967 (UDD)

SMILES: FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1

InChI Key: InChIKey=XCJMUIWIEQFAQX-UHFFFAOYSA-N

Data: 6 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 9 hits for monomerid = 213822   

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 1A (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB MMDB Reactome pathway KEGG B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	37
Vanderbilt University					Assay Description Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	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	8.10E+3	n/a	n/a	n/a	n/a	n/a	37
Vanderbilt University					Assay Description Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	9.80E+3	n/a	n/a	n/a	n/a	n/a	37
Vanderbilt University					Assay Description Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	37
Vanderbilt University					Assay Description Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Epichem Pty Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation of testosterone				J Med Chem 56: 10158-70 (2013) Article DOI: 10.1021/jm401610c BindingDB Entry DOI: 10.7270/Q2VH5RT9
					More data for this Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51) (Trypanosoma cruzi)	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	32	n/a	n/a	n/a	7.4	37
Vanderbilt University					Assay Description Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sterol 14α-demethylase (CYP51) (Leishmania infantum)	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	419	n/a	n/a	n/a	7.4	37
Vanderbilt University					Assay Description Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Sterol 14α-demethylase (CYP51) (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	26	n/a	n/a	n/a	7.4	37
Vanderbilt University					Assay Description Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM213822 (EPL-BS0967 (UDD)) Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1 Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2	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	>2.00E+4	n/a	n/a	n/a	n/a	n/a	37
Vanderbilt University					Assay Description Inhibition of hepatic cytochromes P450 was assessed in human liver microsomes using a substrate-specific approach of monitoring metabolites formed by...				J Biol Chem 288: 31602-15 (2013) Article DOI: 10.1074/jbc.M113.497990 BindingDB Entry DOI: 10.7270/Q24F1PKM
					More data for this Ligand-Target Pair