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BDBM631018

E3L031544
Internal ID: BDB031544
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031544/BDB031544.sdf
Basic Properties
Compound ID
E3L031544
Internal ID
BDB031544
Molecular formula
C22H23N5O3
Molecular weight
405.458000
Exact mass
405.180090
XLogP
1.7819
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 9.40000000 nM
1 activity record(s) imported
InChIKey
MUQHGCJJKYLFRC-UHFFFAOYSA-N
SMILES
Cc1cc2ncc(CN3CC(Oc4ccc(C(=O)NC5CC5)nc4)C3)cc2[nH]c1=O
Aliases
BDBM631018 (preferred) N-cyclopropyl-5-[1-[(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]azetidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM631018 (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:BDBM631018 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631018 Open - 10.7270/Q241726C
PubChem CID168188386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2ncc(CN3CC(Oc4ccc(C(=O)NC5CC5)nc4)C3)cc2[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031544/BDB031544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031544/BDB031544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031544/BDB031544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031544/BDB031544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031544/BDB031544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM631018 IC50 9.4 nM Very high DOI: 10.7270/Q241726C 1