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BDBM757044

E3L039677
Internal ID: BDB039677
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039677/BDB039677.sdf
Basic Properties
Compound ID
E3L039677
Internal ID
BDB039677
Molecular formula
C25H28N6O2
Molecular weight
444.539000
Exact mass
444.227374
XLogP
2.0196
TPSA
94.2200
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 0.30000000 nM
1 activity record(s) imported
InChIKey
TZXPRLCNBIYCJF-FGZHOGPDSA-N
SMILES
CNC(=O)c1ccc(N2CCN(Cc3cnc4c5c(c(=O)[nH]c4c3)CCC5)[C@@H]3CC[C@H]32)cn1
Aliases
BDBM757044 (preferred) N-methyl-5-[(1R,6R)-5-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]pyridine-2-carboxamide (source_name) BDBM757044 (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:BDBM757044 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757044 Open - 10.7270/Q24M9997
PubChem CID170056515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc(N2CCN(Cc3cnc4c5c(c(=O)[nH]c4c3)CCC5)[C@@H]3CC[C@H]32)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039677/BDB039677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039677/BDB039677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039677/BDB039677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039677/BDB039677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039677/BDB039677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757044 IC50 0.3 nM Very high DOI: 10.7270/Q24M9997 1