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BDBM224630

E3L010737
Internal ID: BDB010737
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010737/BDB010737.sdf
Basic Properties
Compound ID
E3L010737
Internal ID
BDB010737
Molecular formula
C16H17N3O
Molecular weight
267.332000
Exact mass
267.137162
XLogP
3.4139
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 5.90000000 nM
1 activity record(s) imported
InChIKey
ZGDNFPWQEQSQAA-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC1=C2CCCCCC1
Aliases
BDBM224630 (preferred) BDBM224630 (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:BDBM224630 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224630 Open - 10.7270/Q23J3BT3
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)NC1=C2CCCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010737/BDB010737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010737/BDB010737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010737/BDB010737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010737/BDB010737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010737/BDB010737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224630 IC50 5.9 nM Very high DOI: 10.7270/Q23J3BT3 1