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BDBM50315796

E3L052256
Internal ID: BDB052256
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052256/BDB052256.sdf
Basic Properties
Compound ID
E3L052256
Internal ID
BDB052256
Molecular formula
C18H17FN4O
Molecular weight
324.359000
Exact mass
324.138639
XLogP
2.8924
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
AHIVQGOUBLVTCB-CQSZACIVSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCN4)cc3F)nc12
Aliases
BDBM50315796 (preferred) (R)-2-(2-Fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (source_name) BDBM50315796 (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:BDBM50315796 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315796 Open - 10.1021/jm901775y PMID: 20337371
PubChem CID16666332 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCN4)cc3F)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052256/BDB052256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052256/BDB052256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052256/BDB052256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052256/BDB052256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052256/BDB052256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315796 EC50 9 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315796 Ki 4 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1