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BDBM332737

E3L014390
Internal ID: BDB014390
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014390/BDB014390.sdf
Basic Properties
Compound ID
E3L014390
Internal ID
BDB014390
Molecular formula
C20H23FN8O2
Molecular weight
426.456000
Exact mass
426.192800
XLogP
1.0557
TPSA
133.1300
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
JJVZDCUYGSFLSS-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)c1cnc(N2CCN(c3nc4c(C(N)=O)cc(F)cc4[nH]3)CC2)cn1
Aliases
BDBM332737 (preferred) 6-fluoro-2-(4-(5-isopropylcarbamoylpyrazin-2-yl)piperazin-1-yl)-1H-benzimidazole-4-carboxamide (source_name) BDBM332737 (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:BDBM332737 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332737 Open - 10.7270/Q2TT4T17
PubChem CID87055959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=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/BDB014390/BDB014390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014390/BDB014390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014390/BDB014390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014390/BDB014390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014390/BDB014390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332737 IC50 14 nM High DOI: 10.7270/Q2TT4T17 1