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BDBM50300013

E3L051456
Internal ID: BDB051456
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051456/BDB051456.sdf
Basic Properties
Compound ID
E3L051456
Internal ID
BDB051456
Molecular formula
C18H15N5O
Molecular weight
317.352000
Exact mass
317.127660
XLogP
2.7293
TPSA
89.5900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 4.50000000 nM
1 activity record(s) imported
InChIKey
NVDWIICXGMDHNM-UHFFFAOYSA-N
SMILES
Cn1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1
Aliases
BDBM50300013 (preferred) 2-(4-(1-Methyl-1H-pyrazol-3-yl)phenyl)-1H-benzo[d]imidazole-4-carboxamide (source_name) BDBM50300013 (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:BDBM50300013 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50300013 Open - 10.1021/jm900697r PMID: 19888760
PubChem CID44541919 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051456/BDB051456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051456/BDB051456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051456/BDB051456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051456/BDB051456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051456/BDB051456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50300013 Ki 4.5 nM Very high DOI: 10.1021/jm900697r
PMID: 19888760 		1