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BDBM50316231

E3L052293
Internal ID: BDB052293
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052293/BDB052293.sdf
Basic Properties
Compound ID
E3L052293
Internal ID
BDB052293
Molecular formula
C16H16N4O
Molecular weight
280.331000
Exact mass
280.132411
XLogP
1.8438
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 5.30000000 nM
1 activity record(s) imported
InChIKey
PVWNZSONZKLJAY-UHFFFAOYSA-N
SMILES
CNCc1cccc(-n2cc3cccc(C(N)=O)c3n2)c1
Aliases
BDBM50316231 (preferred) 2-(3-((methylamino)methyl)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50316231 (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:BDBM50316231 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316231 Open - 10.1021/jm901188v PMID: 19873981
PubChem CID44549906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNCc1cccc(-n2cc3cccc(C(N)=O)c3n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052293/BDB052293.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052293/BDB052293.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052293/BDB052293.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052293/BDB052293.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052293/BDB052293.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316231 IC50 5.3 nM Very high DOI: 10.1021/jm901188v
PMID: 19873981 		1