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BDBM50316233

E3L052295
Internal ID: BDB052295
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052295/BDB052295.sdf
Basic Properties
Compound ID
E3L052295
Internal ID
BDB052295
Molecular formula
C18H20N4O
Molecular weight
308.385000
Exact mass
308.163711
XLogP
2.5789
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
IXUIXFXPEZBBCK-UHFFFAOYSA-N
SMILES
CNC(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
Aliases
BDBM50316233 (preferred) 2-(4-(2-(methylamino)propan-2-yl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50316233 (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:BDBM50316233 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316233 Open - 10.1021/jm5018237; 10.1021/jm901188v PMID: 25761096; 19873981
PubChem CID44549902 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)(C)c1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052295/BDB052295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052295/BDB052295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052295/BDB052295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052295/BDB052295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052295/BDB052295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316233 IC50 16 nM High DOI: 10.1021/jm5018237
PMID: 25761096 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316233 IC50 16 nM High DOI: 10.1021/jm901188v
PMID: 19873981 		1