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BDBM332709

E3L014365
Internal ID: BDB014365
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014365/BDB014365.sdf
Basic Properties
Compound ID
E3L014365
Internal ID
BDB014365
Molecular formula
C16H16FN7O
Molecular weight
341.350000
Exact mass
341.140036
XLogP
0.9175
TPSA
104.0300
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
ADHVDIDMAQCSQF-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(N3CCN(c4ncc(F)cn4)CC3)nc12
Aliases
BDBM332709 (preferred) 2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-1H-benzimidazole-4-carboxamide (source_name) BDBM332709 (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:BDBM332709 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM332709 Open - 10.7270/Q2TT4T17
PubChem CID87055717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(N3CCN(c4ncc(F)cn4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014365/BDB014365.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014365/BDB014365.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014365/BDB014365.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014365/BDB014365.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014365/BDB014365.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM332709 IC50 49 nM High DOI: 10.7270/Q2TT4T17 1