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BDBM50645133

E3L065015
Internal ID: BDB065015
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065015/BDB065015.sdf
Basic Properties
Compound ID
E3L065015
Internal ID
BDB065015
Molecular formula
C19H24F2N4O
Molecular weight
362.424000
Exact mass
362.191818
XLogP
3.4191
TPSA
75.0100
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
YCMALEKADPQGHA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2[nH]c(C3CCN(C4CCC(F)(F)CC4)CC3)nc12
Aliases
BDBM50645133 (preferred) 2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-1H-benzimidazole-4-carboxamide (source_name) BDBM50645133 (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:BDBM50645133 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645133 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID141732896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2[nH]c(C3CCN(C4CCC(F)(F)CC4)CC3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065015/BDB065015.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065015/BDB065015.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065015/BDB065015.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065015/BDB065015.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065015/BDB065015.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645133 IC50 4.3 nM Very high DOI: 10.7270/Q2QC086X
PMID: 38838546 		1