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BDBM630921

E3L031517
Internal ID: BDB031517
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031517/BDB031517.sdf
Basic Properties
Compound ID
E3L031517
Internal ID
BDB031517
Molecular formula
C23H24N6O3
Molecular weight
432.484000
Exact mass
432.190989
XLogP
1.7651
TPSA
124.0000
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3.90000000 nM
1 activity record(s) imported
InChIKey
GHWGTYBGKQGFGJ-MRXNPFEDSA-N
SMILES
CCc1cc2ncc(CN3CC[C@@H](Oc4ccc(C(=O)NC)nc4C#N)C3)cc2[nH]c1=O
Aliases
BDBM630921 (preferred) 6-cyano-5-[(3R)-1-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]pyrrolidin-3-yl]oxy-N-methylpyridine-2-carboxamide (source_name) BDBM630921 (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:BDBM630921 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630921 Open - 10.7270/Q241726C
PubChem CID168757333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc2ncc(CN3CC[C@@H](Oc4ccc(C(=O)NC)nc4C#N)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031517/BDB031517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031517/BDB031517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031517/BDB031517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031517/BDB031517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031517/BDB031517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630921 IC50 3.9 nM Very high DOI: 10.7270/Q241726C 1