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BDBM50350109

E3L053580
Internal ID: BDB053580
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053580/BDB053580.sdf
Basic Properties
Compound ID
E3L053580
Internal ID
BDB053580
Molecular formula
C24H16ClNO4
Molecular weight
417.848000
Exact mass
417.076786
XLogP
6.2360
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 66000.00000000 nM
1 activity record(s) imported
InChIKey
ZCBPIBHPWHIERP-UHFFFAOYSA-N
SMILES
O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
Aliases
BDBM50350109 (preferred) 2-[(3-Chloro-4-naphthalen-2-yloxyphenyl)carbamoyl]benzoic acid (source_name) BDBM50350109 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50350109 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50350109 Open - 10.1021/jm200325s PMID: 21692479
PubChem CID56658117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053580/BDB053580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053580/BDB053580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053580/BDB053580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053580/BDB053580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053580/BDB053580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50350109 IC50 66000 nM Low DOI: 10.1021/jm200325s
PMID: 21692479 		1