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BDBM259571

E3L012224
Internal ID: BDB012224
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB012224/BDB012224.sdf
Basic Properties
Compound ID
E3L012224
Internal ID
BDB012224
Molecular formula
C23H22ClN5O3S
Molecular weight
483.981000
Exact mass
483.113188
XLogP
3.5654
TPSA
103.8500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1470.00000000 nM
1 activity record(s) imported
InChIKey
JXSGDVUWLNGDFI-UHFFFAOYSA-N
SMILES
O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
Aliases
BDBM259571 (preferred) 2-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-oxopropyl]sulfanyl-3H-quinazolin-4-one (source_name) BDBM259571 (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:BDBM259571 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM259571 Open - 10.7270/Q2FN154F
PubChem CID136253193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCSc1nc2ccccc2c(=O)[nH]1)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012224/BDB012224.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012224/BDB012224.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012224/BDB012224.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012224/BDB012224.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012224/BDB012224.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM259571 IC50 1470 nM Low DOI: 10.7270/Q2FN154F 1