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BDBM50096206

E3L045661
Internal ID: BDB045661
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045661/BDB045661.sdf
Basic Properties
Compound ID
E3L045661
Internal ID
BDB045661
Molecular formula
C25H23N5O2
Molecular weight
425.492000
Exact mass
425.185175
XLogP
3.9352
TPSA
104.9700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
ZRIJWVHRWKQLIG-UHFFFAOYSA-N
SMILES
Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1
Aliases
BDBM50096206 (preferred) 6-methyl-2-[4-[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]phenyl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50096206 (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:BDBM50096206 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50096206 Open - 10.1016/j.bmc.2015.05.051 PMID: 26088338
PubChem CID122182311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(N)=O)c2nc(-c3ccc(-c4ccc(C(=O)N5CCCC5)nc4)cc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045661/BDB045661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045661/BDB045661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045661/BDB045661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045661/BDB045661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045661/BDB045661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50096206 IC50 17000 nM Low DOI: 10.1016/j.bmc.2015.05.051
PMID: 26088338 		1