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BDBM50158755

E3L047075
Internal ID: BDB047075
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB047075/BDB047075.sdf
Basic Properties
Compound ID
E3L047075
Internal ID
BDB047075
Molecular formula
C18H16FN3O4
Molecular weight
357.341000
Exact mass
357.112484
XLogP
2.2184
TPSA
97.4700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 80.00000000 nM
3 activity record(s) imported
InChIKey
MAYCQAAYKTWJKJ-UHFFFAOYSA-N
SMILES
O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1
Aliases
BDBM50158755 (preferred) 2-[5-[(4-Fluorophenyl)methoxy]-4-(2-hydroxyethyl)pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM50158755 (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:BDBM50158755 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50158755 Open - 10.7270/Q29Z9762; 10.1021/acs.jmedchem.5b01758; 10.1016/j.bmcl.2018.03.083 PMID: 26710088; 29627262
PubChem CID90205053 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccnc(-n2ncc(CCO)c2OCc2ccc(F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047075/BDB047075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047075/BDB047075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047075/BDB047075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047075/BDB047075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047075/BDB047075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158755 IC50 <100 nM High DOI: 10.1021/acs.jmedchem.5b01758
PMID: 26710088 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158755 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50158755 IC50 80 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1