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5,7-Dimethyl-1,2,3,4-tetrahydro-1,8-naphthyridine

E3L063003
Internal ID: BDB063003
Activity data available Local docking-ready structure
Dock with Q96T88
Structure
/e3_file/ligand_db/generated/BDB063003/BDB063003.sdf
Basic Properties
Compound ID
E3L063003
Internal ID
BDB063003
Molecular formula
C10H14N2
Molecular weight
162.236000
Exact mass
162.115698
XLogP
2.0565
TPSA
24.9200
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
EC50 unknown 45000.00000000 nM
3 activity record(s) imported
InChIKey
DXIRHDQUVVQLGI-UHFFFAOYSA-N
SMILES
Cc1cc(C)c2c(n1)NCCC2
Aliases
BDBM50608078 (preferred) 5,7-Dimethyl-1,2,3,4-tetrahydro-1,8-naphthyridine (source_name) BDBM50608078 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96T88 UHRF1;ICBP90;NP95;RNF106
E3 ubiquitin-protein ligase UHRF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50608078 medium
; target=E3 ubiquitin-protein ligase UHRF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608078 Open - 10.7270/Q2HQ444G; 10.1021/acs.jmedchem.2c01882 PMID: 34591474; 36821822
PubChem CID12378181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c2c(n1)NCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063003/BDB063003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063003/BDB063003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063003/BDB063003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063003/BDB063003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063003/BDB063003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608078 EC50 56700 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608078 EC50 45000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608078 EC50 45100 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1