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BDBM264025

E3L012353
Internal ID: BDB012353
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012353/BDB012353.sdf
Basic Properties
Compound ID
E3L012353
Internal ID
BDB012353
Molecular formula
C20H21FN4O3
Molecular weight
384.411000
Exact mass
384.159769
XLogP
2.7877
TPSA
80.4800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 3.00000000 nM
3 activity record(s) imported
InChIKey
ALHWXWTUDYISRS-UHFFFAOYSA-N
SMILES
CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1
Aliases
BDBM264025 (preferred) 2-(4-[2-(Dimethylamino)ethyl]-5-[(4-fluorophenyl)methoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (source_name) BDBM264025 (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:BDBM264025 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM264025 Open - 10.7270/Q29Z9762; 10.1016/j.bmcl.2018.03.083 PMID: 29627262
PubChem CID90205353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCc1cnn(-c2cc(C(=O)O)ccn2)c1OCc1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012353/BDB012353.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012353/BDB012353.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012353/BDB012353.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012353/BDB012353.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012353/BDB012353.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264025 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264025 IC50 <100 nM High DOI: 10.7270/Q29Z9762 1
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM264025 EC50 4600 nM Low DOI: 10.1016/j.bmcl.2018.03.083
PMID: 29627262 		1