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BDBM50251655

E3L049926
Internal ID: BDB049926
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049926/BDB049926.sdf
Basic Properties
Compound ID
E3L049926
Internal ID
BDB049926
Molecular formula
C19H22N4O
Molecular weight
322.412000
Exact mass
322.179361
XLogP
2.7292
TPSA
83.8000
HBA / HBD
3 / 3
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
Ki unknown 37.00000000 nM
1 activity record(s) imported
InChIKey
GZKVRDGDEALMRH-UHFFFAOYSA-N
SMILES
CC(C)(NCCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1
Aliases
BDBM50251655 (preferred) 2-(2-(phenethylamino)propan-2-yl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50251655 (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:BDBM50251655 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50251655 Open - 10.1016/j.bmcl.2008.06.023 PMID: 18586490
PubChem CID11959816 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(NCCc1ccccc1)c1nc2cccc(C(N)=O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049926/BDB049926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049926/BDB049926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049926/BDB049926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049926/BDB049926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049926/BDB049926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50251655 Ki 37 nM High DOI: 10.1016/j.bmcl.2008.06.023
PMID: 18586490 		1