< Back to small molecule database

BDBM50306169

E3L051593
Internal ID: BDB051593
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051593/BDB051593.sdf
Basic Properties
Compound ID
E3L051593
Internal ID
BDB051593
Molecular formula
C21H21F2N5O2
Molecular weight
413.428000
Exact mass
413.166331
XLogP
2.6829
TPSA
93.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZEOHIMOPXHSCLJ-GFCCVEGCSA-N
SMILES
CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1
Aliases
BDBM50306169 (preferred) (R)-5-fluoro-2-(3-fluoro-4-(1-methylpiperidine-3-carboxamido)phenyl)-2H-indazole-7-carboxamide (source_name) BDBM50306169 (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:BDBM50306169 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306169 Open - 10.1016/j.bmcl.2009.11.127 PMID: 20007017
PubChem CID46226062 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC[C@@H](C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051593/BDB051593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051593/BDB051593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051593/BDB051593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051593/BDB051593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051593/BDB051593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306169 IC50 12 nM High DOI: 10.1016/j.bmcl.2009.11.127
PMID: 20007017 		1