< Back to small molecule database

BDBM332749

E3L014402
Internal ID: BDB014402
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014402/BDB014402.sdf
Basic Properties
Compound ID
E3L014402
Internal ID
BDB014402
Molecular formula
C18H19FN8O2
Molecular weight
398.402000
Exact mass
398.161500
XLogP
0.2771
TPSA
133.1300
HBA / HBD
7 / 3
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
WVJNUONQUUPPTK-UHFFFAOYSA-N
SMILES
CNC(=O)c1ncc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1
Aliases
BDBM332749 (preferred) 6-fluoro-2-(4-(2-methylcarbamoylpyrimidin-2-yl)piperazin-5-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332749 (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:BDBM332749 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332749 Open - 10.7270/Q2TT4T17
PubChem CID87056118 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ncc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014402/BDB014402.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014402/BDB014402.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014402/BDB014402.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014402/BDB014402.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014402/BDB014402.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332749 IC50 9 nM Very high DOI: 10.7270/Q2TT4T17 1