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BDBM50306176

E3L051600
Internal ID: BDB051600
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051600/BDB051600.sdf
Basic Properties
Compound ID
E3L051600
Internal ID
BDB051600
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
1.8524
TPSA
82.1700
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 1000.00000000 nM
1 activity record(s) imported
InChIKey
RLOFHAKUFMEBTC-UHFFFAOYSA-N
SMILES
CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1
Aliases
BDBM50306176 (preferred) 4-methoxy-2-(4-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50306176 (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:BDBM50306176 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306176 Open - 10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem CID46226399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-n2cc3c(OC)ccc(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051600/BDB051600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051600/BDB051600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051600/BDB051600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051600/BDB051600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051600/BDB051600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306176 IC50 >1000 nM Moderate DOI: 10.1016/j.bmcl.2009.11.127
PMID: 20007017 		1