< Back to small molecule database

2-phenyl-2H-indazole-7-carboxamide

E3L051590
Internal ID: BDB051590
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051590/BDB051590.sdf
Basic Properties
Compound ID
E3L051590
Internal ID
BDB051590
Molecular formula
C14H11N3O
Molecular weight
237.262000
Exact mass
237.090212
XLogP
2.1244
TPSA
60.9100
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 24.00000000 nM
3 activity record(s) imported
InChIKey
MWXFYWRQDSMARJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(-c3ccccc3)nc12
Aliases
BDBM50306166 (preferred) 2-phenyl-2H-indazole-7-carboxamide (source_name) BDBM50306166 (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:BDBM50306166 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306166 Open - 10.1021/jm5018237; 10.1016/j.bmcl.2009.11.127; 10.1021/jm901188v PMID: 25761096; 20007017; 19873981
PubChem CID44549251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccccc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051590/BDB051590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051590/BDB051590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051590/BDB051590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051590/BDB051590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051590/BDB051590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306166 IC50 24 nM High DOI: 10.1021/jm5018237
PMID: 25761096 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306166 IC50 25 nM High DOI: 10.1016/j.bmcl.2009.11.127
PMID: 20007017 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306166 IC50 24 nM High DOI: 10.1021/jm901188v
PMID: 19873981 		1