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BDBM50179063

E3L047656
Internal ID: BDB047656
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047656/BDB047656.sdf
Basic Properties
Compound ID
E3L047656
Internal ID
BDB047656
Molecular formula
C24H23N5O2
Molecular weight
413.481000
Exact mass
413.185175
XLogP
3.0910
TPSA
93.8800
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 6
Activity summary
IC50 unknown 161.00000000 nM
1 activity record(s) imported
InChIKey
RELCWZCJWRFMJX-UHFFFAOYSA-N
SMILES
CN(CCc1cnc[nH]1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
Aliases
BDBM50179063 (preferred) N-[2-(1H-imidazol-5-yl)ethyl]-N-methyl-8-oxo-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-15-carboxamide (source_name) BDBM50179063 (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:BDBM50179063 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50179063 Open - 10.1016/j.bmcl.2005.11.086 PMID: 16359865
PubChem CID44408204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCc1cnc[nH]1)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047656/BDB047656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047656/BDB047656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047656/BDB047656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047656/BDB047656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047656/BDB047656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50179063 IC50 161 nM Moderate DOI: 10.1016/j.bmcl.2005.11.086
PMID: 16359865 		1