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BDBM259541

E3L012197
Internal ID: BDB012197
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012197/BDB012197.sdf
Basic Properties
Compound ID
E3L012197
Internal ID
BDB012197
Molecular formula
C25H24F3N5O3
Molecular weight
499.493000
Exact mass
499.183124
XLogP
3.7713
TPSA
103.8500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 3830.00000000 nM
1 activity record(s) imported
InChIKey
NENMCAZABRSHBQ-UHFFFAOYSA-N
SMILES
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)ccc32)CC1
Aliases
BDBM259541 (preferred) 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-3H-quinazolin-4-one (source_name) BDBM259541 (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:BDBM259541 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259541 Open - 10.7270/Q2FN154F
PubChem CID136253182 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012197/BDB012197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012197/BDB012197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012197/BDB012197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012197/BDB012197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012197/BDB012197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259541 IC50 3830 nM Low DOI: 10.7270/Q2FN154F 1