BDBM10016 4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)amino}benzonitrile::YM511

SMILES: Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1

InChI Key: InChIKey=GGPPBTSXFROGAE-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 10016   

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
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 46: 3193-6 (2003) Article DOI: 10.1021/jm034033b BindingDB Entry DOI: 10.7270/Q2HT2MHG
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.8	20
University of Bath					Assay Description The in vitro inhibition of carbonic anhydrase was assessed by a colorimetric assay. Carbonic anhydrase-catalysed hydrolysis of p-nitrophenyl acetate ...				Biochemistry 44: 6858-66 (2005) Article DOI: 10.1021/bi047692e BindingDB Entry DOI: 10.7270/Q2125QVD
					More data for this Ligand-Target Pair				3D Structure (docked)
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Indian Institute of Technology (BHU) Curated by ChEMBL					Assay Description Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate by liquid scintillation counting method				Eur J Med Chem 177: 116-143 (2019) Article DOI: 10.1016/j.ejmech.2019.05.023
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a	n/a
University of Bath Curated by ChEMBL					Assay Description Inhibition of aromatase in human placental microsome				J Med Chem 58: 7634-58 (2015) BindingDB Entry DOI: 10.7270/Q2474CP9
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione after 1 hr by scintillation spectrometry				ACS Med Chem Lett 2: 243-247 (2011) Article DOI: 10.1021/ml100273k BindingDB Entry DOI: 10.7270/Q2X067BN
					More data for this Ligand-Target Pair
Aromatase (Homo sapiens (Human))	BDBM10016 (4-{[(4-bromophenyl)methyl](4H-1,2,4-triazol-4-yl)a...) Show SMILES Brc1ccc(CN(c2ccc(cc2)C#N)n2cnnc2)cc1 Show InChI InChI=1S/C16H12BrN5/c17-15-5-1-14(2-6-15)10-22(21-11-19-20-12-21)16-7-3-13(9-18)4-8-16/h1-8,11-12H,10H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.5	37
University of Bath					Assay Description The extent of in vitro inhibition of aromatase activities was assessed using intact monolayers of JEG-3 cells. Aromatase activity was measured using ...				J Med Chem 50: 3540-60 (2007) Article DOI: 10.1021/jm061462b BindingDB Entry DOI: 10.7270/Q2348HP4
					More data for this Ligand-Target Pair