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BDBM50645053

E3L065002
Internal ID: BDB065002
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065002/BDB065002.sdf
Basic Properties
Compound ID
E3L065002
Internal ID
BDB065002
Molecular formula
C28H24N6O2
Molecular weight
476.540000
Exact mass
476.196074
XLogP
4.7754
TPSA
138.9200
HBA / HBD
5 / 5
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 0.02200000 nM
1 activity record(s) imported
InChIKey
FOWUOSHNILCZNQ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12
Aliases
BDBM50645053 (preferred) 2-[4-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylamino]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50645053 (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:BDBM50645053 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645053 Open - 10.7270/Q2MK6JJ4 PMID: 38776806
PubChem CID177377005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065002/BDB065002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065002/BDB065002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065002/BDB065002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065002/BDB065002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065002/BDB065002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645053 IC50 0.022 nM Very high DOI: 10.7270/Q2MK6JJ4
PMID: 38776806 		1