< Back to small molecule database

BDBM50427939

E3L055732
Internal ID: BDB055732
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055732/BDB055732.sdf
Basic Properties
Compound ID
E3L055732
Internal ID
BDB055732
Molecular formula
C27H29FN4O3
Molecular weight
476.552000
Exact mass
476.222369
XLogP
2.2905
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
NVLMVSWFQLCUQH-UHFFFAOYSA-N
SMILES
O=C(CCN1CCc2cccc3c2C1CNC3=O)NCC(=O)N1CC=C(c2ccc(F)cc2)CC1
Aliases
BDBM50427939 (preferred) N-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)propanamide (source_name) BDBM50427939 (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:BDBM50427939 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427939 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71606887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCN1CCc2cccc3c2C1CNC3=O)NCC(=O)N1CC=C(c2ccc(F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055732/BDB055732.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055732/BDB055732.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055732/BDB055732.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055732/BDB055732.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055732/BDB055732.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427939 IC50 1100 nM Low DOI: 10.1021/jm301825t
PMID: 23473053 		1