< Back to small molecule database

BDBM631052

E3L031557
Internal ID: BDB031557
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031557/BDB031557.sdf
Basic Properties
Compound ID
E3L031557
Internal ID
BDB031557
Molecular formula
C22H22ClN5O3
Molecular weight
439.903000
Exact mass
439.141117
XLogP
2.5154
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 2.80000000 nM
1 activity record(s) imported
InChIKey
KQHDTFHTHQIGNP-ODXCJYRJSA-N
SMILES
C[C@@H]1[C@@H](Oc2ccc(C(=O)NC3CC3)nc2)CN1Cc1cnc2cc(Cl)c(=O)[nH]c2c1
Aliases
BDBM631052 (preferred) 5-[(2R,3S)-1-[(7-chloro-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxy-N-cyclopropylpyridine-2-carboxamide (source_name) BDBM631052 (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:BDBM631052 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631052 Open - 10.7270/Q241726C
PubChem CID168188438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1[C@@H](Oc2ccc(C(=O)NC3CC3)nc2)CN1Cc1cnc2cc(Cl)c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031557/BDB031557.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031557/BDB031557.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031557/BDB031557.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031557/BDB031557.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031557/BDB031557.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631052 IC50 2.8 nM Very high DOI: 10.7270/Q241726C 1