< Back to small molecule database

BDBM224636

E3L010743
Internal ID: BDB010743
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010743/BDB010743.sdf
Basic Properties
Compound ID
E3L010743
Internal ID
BDB010743
Molecular formula
C14H12ClN3O
Molecular weight
273.723000
Exact mass
273.066890
XLogP
3.2871
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
19 / 4
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
YCKIESTUCCJJFO-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(c(Cl)ccc13)NC1=C2CCCC1
Aliases
BDBM224636 (preferred) BDBM224636 (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:BDBM224636 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224636 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(c(Cl)ccc13)NC1=C2CCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010743/BDB010743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010743/BDB010743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010743/BDB010743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010743/BDB010743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010743/BDB010743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224636 IC50 10 nM Very high DOI: 10.7270/Q23J3BT3 1