< Back to small molecule database

BDBM264030

E3L012358
Internal ID: BDB012358
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012358/BDB012358.sdf
Basic Properties
Compound ID
E3L012358
Internal ID
BDB012358
Molecular formula
C18H16ClN3O4
Molecular weight
373.796000
Exact mass
373.082934
XLogP
3.5966
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 18.00000000 nM
4 activity record(s) imported
InChIKey
GTWJZXSSCNHGGN-UHFFFAOYSA-N
SMILES
CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Aliases
BDBM264030 (preferred) 2-[5-[(4-Chloro-2-ethoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264030 (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:BDBM264030 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264030 Open - 10.7270/Q29Z9762; 10.7270/Q2PV6QPC; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90205326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012358/BDB012358.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012358/BDB012358.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012358/BDB012358.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012358/BDB012358.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012358/BDB012358.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264030 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264030 IC50 18 nM High DOI: 10.7270/Q2PV6QPC 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264030 IC50 19 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264030 EC50 1000 nM Moderate DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1