< Back to small molecule database

BDBM757048

E3L039681
Internal ID: BDB039681
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB039681/BDB039681.sdf
Basic Properties
Compound ID
E3L039681
Internal ID
BDB039681
Molecular formula
C25H28N8O
Molecular weight
456.554000
Exact mass
456.238608
XLogP
2.8272
TPSA
106.6900
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 0.70000000 nM
1 activity record(s) imported
InChIKey
ZSAAKXQVHMDJNL-WTQRLHSKSA-N
SMILES
CCc1cc2ncc(CN3CCN(c4ccc(-c5nnc(C)[nH]5)nc4)C4CC[C@H]43)cc2[nH]c1=O
Aliases
BDBM757048 (preferred) BDBM757048 (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:BDBM757048 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757048 Open - 10.7270/Q24M9997
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CCN(c4ccc(-c5nnc(C)[nH]5)nc4)C4CC[C@H]43)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039681/BDB039681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039681/BDB039681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039681/BDB039681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039681/BDB039681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039681/BDB039681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM757048 IC50 0.7 nM Very high DOI: 10.7270/Q24M9997 1