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BDBM50343530

E3L053254
Internal ID: BDB053254
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB053254/BDB053254.sdf
Basic Properties
Compound ID
E3L053254
Internal ID
BDB053254
Molecular formula
C25H20Cl2N2O3S
Molecular weight
499.419000
Exact mass
498.057169
XLogP
7.0360
TPSA
62.6600
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 3800.00000000 nM
1 activity record(s) imported
InChIKey
FUUIYLWURGZBJB-UHFFFAOYSA-N
SMILES
COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1
Aliases
BDBM50343530 (preferred) 5,7-Dichloro-4-((3-(4-methoxyphenylthio)benzyl)(methyl)amino)quinoline-2-carboxylic acid (source_name) BDBM50343530 (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:BDBM50343530 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50343530 Open - 10.1016/j.bmcl.2016.03.048 PMID: 27020306
PubChem CID1032885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Sc2cccc(CN(C)c3cc(C(=O)O)nc4cc(Cl)cc(Cl)c34)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053254/BDB053254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053254/BDB053254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053254/BDB053254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053254/BDB053254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053254/BDB053254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50343530 IC50 3800 nM Low DOI: 10.1016/j.bmcl.2016.03.048
PMID: 27020306 		1