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BDBM332746

E3L014399
Internal ID: BDB014399
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014399/BDB014399.sdf
Basic Properties
Compound ID
E3L014399
Internal ID
BDB014399
Molecular formula
C19H21FN8O2
Molecular weight
412.429000
Exact mass
412.177150
XLogP
0.6193
TPSA
124.3400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 8.00000000 nM
1 activity record(s) imported
InChIKey
CRIRLGZULJOJKJ-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1cnc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1
Aliases
BDBM332746 (preferred) 2-(4-(5-dimethylcarbamoylpyrazin-2-yl)piperazin-1-yl)-6-fluoro-1H-benzimidazole-4-carboxamide (source_name) BDBM332746 (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:BDBM332746 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332746 Open - 10.7270/Q2TT4T17
PubChem CID87054892 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=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/BDB014399/BDB014399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014399/BDB014399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014399/BDB014399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014399/BDB014399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014399/BDB014399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332746 IC50 8 nM Very high DOI: 10.7270/Q2TT4T17 1