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BDBM50306187

E3L051611
Internal ID: BDB051611
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051611/BDB051611.sdf
Basic Properties
Compound ID
E3L051611
Internal ID
BDB051611
Molecular formula
C17H15F3N4O
Molecular weight
348.328000
Exact mass
348.119796
XLogP
2.8626
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 5.00000000 nM
1 activity record(s) imported
InChIKey
KJEJGHQKAMFWRU-UHFFFAOYSA-N
SMILES
CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1C(F)(F)F
Aliases
BDBM50306187 (preferred) 2-(4-((methylamino)methyl)-3-(trifluoromethyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50306187 (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:BDBM50306187 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306187 Open - 10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem CID46226354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051611/BDB051611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051611/BDB051611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051611/BDB051611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051611/BDB051611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051611/BDB051611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306187 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2009.11.127
PMID: 20007017 		1