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BDBM50096147

E3L045650
Internal ID: BDB045650
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045650/BDB045650.sdf
Basic Properties
Compound ID
E3L045650
Internal ID
BDB045650
Molecular formula
C28H30N4O2
Molecular weight
454.574000
Exact mass
454.236876
XLogP
5.2506
TPSA
84.2400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 2280.00000000 nM
1 activity record(s) imported
InChIKey
MDIRAJUGZDCFCD-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(-c4ccc(OCCCN5CCCCC5)cc4)cc3)nc12
Aliases
BDBM50096147 (preferred) 2-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50096147 (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:BDBM50096147 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096147 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182319 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(OCCCN5CCCCC5)cc4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045650/BDB045650.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045650/BDB045650.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045650/BDB045650.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045650/BDB045650.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045650/BDB045650.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096147 IC50 2280 nM Low DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1