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BDBM50300018

E3L051461
Internal ID: BDB051461
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051461/BDB051461.sdf
Basic Properties
Compound ID
E3L051461
Internal ID
BDB051461
Molecular formula
C17H12N4O2
Molecular weight
304.309000
Exact mass
304.096026
XLogP
2.9838
TPSA
97.8000
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 0.76000000 nM
1 activity record(s) imported
InChIKey
FFFUQLICAJOHFJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnco4)cc3)nc12
Aliases
BDBM50300018 (preferred) 2-(4-(Oxazol-5-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50300018 (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:BDBM50300018 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300018 Open - 10.1021/jm900697r PMID: 19888760
PubChem CID44541922 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(-c3ccc(-c4cnco4)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051461/BDB051461.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051461/BDB051461.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051461/BDB051461.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051461/BDB051461.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051461/BDB051461.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300018 Ki 0.76 nM Very high DOI: 10.1021/jm900697r
PMID: 19888760 		1