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BDBM50316238

E3L052300
Internal ID: BDB052300
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052300/BDB052300.sdf
Basic Properties
Compound ID
E3L052300
Internal ID
BDB052300
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
2.2339
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
LFRJYXYHAKNOIJ-UHFFFAOYSA-N
SMILES
CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1
Aliases
BDBM50316238 (preferred) 2-{4-[(Ethylamino)methyl]phenyl}-2H-indazole-7-carboxamide (source_name) BDBM50316238 (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:BDBM50316238 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316238 Open - 10.1021/jm901188v PMID: 19873981
PubChem CID44549776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNCc1ccc(-n2cc3cccc(C(N)=O)c3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052300/BDB052300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052300/BDB052300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052300/BDB052300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052300/BDB052300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052300/BDB052300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316238 IC50 4.3 nM Very high DOI: 10.1021/jm901188v
PMID: 19873981 		1