< Back to small molecule database

BDBM50096203

E3L045659
Internal ID: BDB045659
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045659/BDB045659.sdf
Basic Properties
Compound ID
E3L045659
Internal ID
BDB045659
Molecular formula
C19H15N5O
Molecular weight
329.363000
Exact mass
329.127660
XLogP
2.9730
TPSA
110.6800
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
AUILCXFDUGTONP-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(N)nc4)cc3)nc12
Aliases
BDBM50096203 (preferred) 2-[4-(6-amino-3-pyridinyl)phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50096203 (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:BDBM50096203 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096203 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(N)nc4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045659/BDB045659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045659/BDB045659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045659/BDB045659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045659/BDB045659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045659/BDB045659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096203 IC50 32 nM High DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1