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BDBM50534403

E3L059707
Internal ID: BDB059707
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB059707/BDB059707.sdf
Basic Properties
Compound ID
E3L059707
Internal ID
BDB059707
Molecular formula
C13H15FN4O
Molecular weight
262.288000
Exact mass
262.122989
XLogP
1.3995
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 5.70000000 nM
2 activity record(s) imported
InChIKey
WJCXQDYXPZJOBE-CYBMUJFWSA-N
SMILES
C[C@]1(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CCCN1
Aliases
BDBM50534403 (preferred) 5-fluoro-2-[(2R)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50534403 (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:BDBM50534403 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534403 Open - 10.1016/j.bmcl.2016.06.045 PMID: 27353531
PubChem CID155519722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]1(c2nc3c(C(N)=O)c(F)ccc3[nH]2)CCCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059707/BDB059707.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059707/BDB059707.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059707/BDB059707.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059707/BDB059707.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059707/BDB059707.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534403 IC50 5.7 nM Very high DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50534403 IC50 338000 nM Low DOI: 10.1016/j.bmcl.2016.06.045
PMID: 27353531 		1