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BDBM631042

E3L031552
Internal ID: BDB031552
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031552/BDB031552.sdf
Basic Properties
Compound ID
E3L031552
Internal ID
BDB031552
Molecular formula
C24H26FN5O3
Molecular weight
451.502000
Exact mass
451.201968
XLogP
2.5635
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 3.30000000 nM
1 activity record(s) imported
InChIKey
YGUPDLPFORWMJZ-ASSNKEHSSA-N
SMILES
CCc1cc2ncc(CN3C[C@H](Oc4cnc(C(=O)NC5CC5)c(F)c4)[C@H]3C)cc2[nH]c1=O
Aliases
BDBM631042 (preferred) N-cyclopropyl-5-[(2R,3S)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxy-3-fluoropyridine-2-carboxamide (source_name) BDBM631042 (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:BDBM631042 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631042 Open - 10.7270/Q241726C
PubChem CID168757340 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3C[C@H](Oc4cnc(C(=O)NC5CC5)c(F)c4)[C@H]3C)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031552/BDB031552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031552/BDB031552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031552/BDB031552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031552/BDB031552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031552/BDB031552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631042 IC50 3.3 nM Very high DOI: 10.7270/Q241726C 1