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BDBM332729

E3L014383
Internal ID: BDB014383
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014383/BDB014383.sdf
Basic Properties
Compound ID
E3L014383
Internal ID
BDB014383
Molecular formula
C18H19FN6O
Molecular weight
354.389000
Exact mass
354.160437
XLogP
1.8309
TPSA
91.1400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
ZUKYFGDYJUNVPZ-UHFFFAOYSA-N
SMILES
Cc1cccnc1N1CCN(c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1
Aliases
BDBM332729 (preferred) 6-fluoro-2-(4-(3-methylcarbamoylpyridin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332729 (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:BDBM332729 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332729 Open - 10.7270/Q2TT4T17
PubChem CID121385113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccnc1N1CCN(c2nc3c(C(N)=O)cc(F)cc3[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014383/BDB014383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014383/BDB014383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014383/BDB014383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014383/BDB014383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014383/BDB014383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332729 IC50 48 nM High DOI: 10.7270/Q2TT4T17 1