< Back to small molecule database

BDBM50315779

E3L052239
Internal ID: BDB052239
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052239/BDB052239.sdf
Basic Properties
Compound ID
E3L052239
Internal ID
BDB052239
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
EC50 unknown 1.00000000 nM
4 activity record(s) imported
InChIKey
AHIVQGOUBLVTCB-AWEZNQCLSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12
Aliases
BDBM50315779 (preferred) 2-[2-Fluoro-4-[(2S)-2-pyrrolidinyl]phenyl]-1H-benzimidazole-7-carboxamide (source_name) BDBM50315779 (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:BDBM50315779 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315779 Open - 10.1021/jm901775y PMID: 20337371
PubChem CID16666333 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/BDB052239/BDB052239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052239/BDB052239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052239/BDB052239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052239/BDB052239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052239/BDB052239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315779 EC50 1 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315779 EC50 4 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315779 Ki 3 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50315779 Ki 1 nM Very high DOI: 10.1021/jm901775y
PMID: 20337371 		1