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BDBM224629

E3L010736
Internal ID: BDB010736
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010736/BDB010736.sdf
Basic Properties
Compound ID
E3L010736
Internal ID
BDB010736
Molecular formula
C14H13N3O
Molecular weight
239.278000
Exact mass
239.105862
XLogP
2.6337
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 6.10000000 nM
1 activity record(s) imported
InChIKey
YTZCTEISEKPJTQ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC1=C2CCCC1
Aliases
BDBM224629 (preferred) BDBM224629 (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:BDBM224629 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224629 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=C2CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010736/BDB010736.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010736/BDB010736.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010736/BDB010736.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010736/BDB010736.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010736/BDB010736.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224629 IC50 6.1 nM Very high DOI: 10.7270/Q23J3BT3 1