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BDBM224637

E3L010744
Internal ID: BDB010744
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB010744/BDB010744.sdf
Basic Properties
Compound ID
E3L010744
Internal ID
BDB010744
Molecular formula
C13H11N3O
Molecular weight
225.251000
Exact mass
225.090212
XLogP
2.2436
TPSA
57.7800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
17 / 4
Activity summary
IC50 unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
HETQFLWNGHJHJZ-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)NC1=C2CCC1
Aliases
BDBM224637 (preferred) BDBM224637 (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:BDBM224637 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224637 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=C2CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010744/BDB010744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010744/BDB010744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010744/BDB010744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010744/BDB010744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010744/BDB010744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM224637 IC50 6 nM Very high DOI: 10.7270/Q23J3BT3 1