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BDBM332724

E3L014378
Internal ID: BDB014378
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014378/BDB014378.sdf
Basic Properties
Compound ID
E3L014378
Internal ID
BDB014378
Molecular formula
C20H23N7O2
Molecular weight
393.451000
Exact mass
393.191323
XLogP
1.0852
TPSA
111.4500
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
MWEGMNAKNHSTDE-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(N2CCN(c3nc4c(C(N)=O)cccc4[nH]3)CC2)nc1
Aliases
BDBM332724 (preferred) 2-(4-(5-dimethylcarbamoylpyridin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332724 (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:BDBM332724 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332724 Open - 10.7270/Q2TT4T17
PubChem CID87055801 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(N2CCN(c3nc4c(C(N)=O)cccc4[nH]3)CC2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014378/BDB014378.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014378/BDB014378.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014378/BDB014378.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014378/BDB014378.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014378/BDB014378.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332724 IC50 54 nM High DOI: 10.7270/Q2TT4T17 1