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BDBM630899

E3L031506
Internal ID: BDB031506
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031506/BDB031506.sdf
Basic Properties
Compound ID
E3L031506
Internal ID
BDB031506
Molecular formula
C22H23F2N5O3
Molecular weight
443.454000
Exact mass
443.176896
XLogP
2.2747
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 6.80000000 nM
1 activity record(s) imported
InChIKey
NXMBYCZZQCSVJW-INIZCTEOSA-N
SMILES
Cc1cc2ncc(CN3CC[C@H](Oc4ccc(C(=O)NCC(F)F)nc4)C3)cc2[nH]c1=O
Aliases
BDBM630899 (preferred) N-(2,2-difluoroethyl)-5-[(3S)-1-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM630899 (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:BDBM630899 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630899 Open - 10.7270/Q241726C
PubChem CID169985030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(CN3CC[C@H](Oc4ccc(C(=O)NCC(F)F)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031506/BDB031506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031506/BDB031506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031506/BDB031506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031506/BDB031506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031506/BDB031506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630899 IC50 6.8 nM Very high DOI: 10.7270/Q241726C 1