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BDBM332738

E3L014391
Internal ID: BDB014391
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014391/BDB014391.sdf
Basic Properties
Compound ID
E3L014391
Internal ID
BDB014391
Molecular formula
C21H25FN8O2
Molecular weight
440.483000
Exact mass
440.208450
XLogP
1.3033
TPSA
133.1300
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
XBPGTZRFYLGJHS-UHFFFAOYSA-N
SMILES
CC(C)CNC(=O)c1cnc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1
Aliases
BDBM332738 (preferred) 2-(4-(5-t-butylcarbamoylpyrazin-2-yl)piperazin-1-yl)-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM332738 (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:BDBM332738 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332738 Open - 10.7270/Q2TT4T17
PubChem CID121385115 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CNC(=O)c1cnc(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/BDB014391/BDB014391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014391/BDB014391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014391/BDB014391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014391/BDB014391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014391/BDB014391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332738 IC50 25 nM High DOI: 10.7270/Q2TT4T17 1