< Back to small molecule database

BDBM50158621

E3L047067
Internal ID: BDB047067
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047067/BDB047067.sdf
Basic Properties
Compound ID
E3L047067
Internal ID
BDB047067
Molecular formula
C16H10ClF3N2O4
Molecular weight
386.713000
Exact mass
386.028119
XLogP
4.3921
TPSA
84.4400
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
ZMBZYRJHWCFIQA-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc2cc(OCc3ccc(Cl)c(OC(F)(F)F)c3)[nH]c12
Aliases
BDBM50158621 (preferred) 2-[[4-chloro-3-(trifluoromethoxy)phenyl]methoxy]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (source_name) BDBM50158621 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50158621 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158621 Open - 10.1021/acs.jmedchem.5b01758 PMID: 26710088
PubChem CID127033048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc2cc(OCc3ccc(Cl)c(OC(F)(F)F)c3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047067/BDB047067.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047067/BDB047067.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047067/BDB047067.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047067/BDB047067.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047067/BDB047067.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158621 IC50 100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1