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BDBM264012

E3L012342
Internal ID: BDB012342
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012342/BDB012342.sdf
Basic Properties
Compound ID
E3L012342
Internal ID
BDB012342
Molecular formula
C17H14ClN3O4
Molecular weight
359.769000
Exact mass
359.067284
XLogP
3.2065
TPSA
86.4700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 12.00000000 nM
4 activity record(s) imported
InChIKey
TVFQMRCHDYLPNH-UHFFFAOYSA-N
SMILES
COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
Aliases
BDBM264012 (preferred) 2-[5-[(4-Chloro-2-methoxyphenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264012 (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:BDBM264012 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264012 Open - 10.7270/Q29Z9762; 10.7270/Q2PV6QPC; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90204662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012342/BDB012342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012342/BDB012342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012342/BDB012342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012342/BDB012342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012342/BDB012342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264012 IC50 12 nM High DOI: 10.7270/Q2PV6QPC 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264012 IC50 12 nM High DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264012 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264012 EC50 110 nM Moderate DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1