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BDBM50316236

E3L052298
Internal ID: BDB052298
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052298/BDB052298.sdf
Basic Properties
Compound ID
E3L052298
Internal ID
BDB052298
Molecular formula
C17H16F2N4O
Molecular weight
330.338000
Exact mass
330.129218
XLogP
2.4791
TPSA
72.9400
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
ZJQXJILIJAEYNO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12
Aliases
BDBM50316236 (preferred) 2-(4-{[(2,2-Difluoroethyl)amino]methyl}phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50316236 (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:BDBM50316236 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50316236 Open - 10.1021/jm901188v PMID: 19873981
PubChem CID44549778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cn(-c3ccc(CNCC(F)F)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052298/BDB052298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052298/BDB052298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052298/BDB052298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052298/BDB052298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052298/BDB052298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50316236 IC50 14 nM High DOI: 10.1021/jm901188v
PMID: 19873981 		1