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BDBM224641

E3L010748
Internal ID: BDB010748
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010748/BDB010748.sdf
Basic Properties
Compound ID
E3L010748
Internal ID
BDB010748
Molecular formula
C13H12N4O
Molecular weight
240.266000
Exact mass
240.101111
XLogP
1.0530
TPSA
69.8100
HBA / HBD
4 / 3
Rotatable bonds
0
Heavy atoms / rings
18 / 4
Activity summary
IC50 unknown 7.60000000 nM
1 activity record(s) imported
InChIKey
XQOHUNRPGOTXDR-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC1=C2CCNC1
Aliases
BDBM224641 (preferred) BDBM224641 (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:BDBM224641 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224641 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=C2CCNC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010748/BDB010748.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010748/BDB010748.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010748/BDB010748.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010748/BDB010748.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010748/BDB010748.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224641 IC50 7.6 nM Very high DOI: 10.7270/Q23J3BT3 1