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BDBM50427937

E3L055730
Internal ID: BDB055730
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055730/BDB055730.sdf
Basic Properties
Compound ID
E3L055730
Internal ID
BDB055730
Molecular formula
C27H29FN4O3
Molecular weight
476.552000
Exact mass
476.222369
XLogP
2.2889
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 19.00000000 nM
1 activity record(s) imported
InChIKey
GXUDQLGOCXKORM-NVHKAFQKSA-N
SMILES
C[C@H](NC(=O)CN1CCc2cccc3c2C1CNC3=O)C(=O)N1CC=C(c2ccc(F)cc2)CC1
Aliases
BDBM50427937 (preferred) N-[(2S)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-2-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)acetamide (source_name) BDBM50427937 (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:BDBM50427937 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427937 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71605390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC(=O)CN1CCc2cccc3c2C1CNC3=O)C(=O)N1CC=C(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055730/BDB055730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055730/BDB055730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055730/BDB055730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055730/BDB055730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055730/BDB055730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427937 IC50 19 nM High DOI: 10.1021/jm301825t
PMID: 23473053 		1