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BDBM630976

E3L031530
Internal ID: BDB031530
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB031530/BDB031530.sdf
Basic Properties
Compound ID
E3L031530
Internal ID
BDB031530
Molecular formula
C25H27N5O3
Molecular weight
445.523000
Exact mass
445.211390
XLogP
2.7394
TPSA
100.2100
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 6
Activity summary
IC50 unknown 5.80000000 nM
1 activity record(s) imported
InChIKey
VWMOSAGSDJKEQX-FATZIPQQSA-N
SMILES
C[C@@H]1[C@@H](Oc2ccc(C(=O)NC3CC3)nc2)CN1Cc1cnc2cc(C3CC3)c(=O)[nH]c2c1
Aliases
BDBM630976 (preferred) N-cyclopropyl-5-[(2R,3S)-1-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-methylazetidin-3-yl]oxypyridine-2-carboxamide (source_name) BDBM630976 (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:BDBM630976 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM630976 Open - 10.7270/Q241726C
PubChem CID168757301 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(C3CC3)c(=O)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031530/BDB031530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031530/BDB031530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031530/BDB031530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031530/BDB031530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031530/BDB031530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM630976 IC50 5.8 nM Very high DOI: 10.7270/Q241726C 1