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2,4-Dimethylpyridine

E3L063004
Internal ID: BDB063004
Activity data available Local docking-ready structure
Dock with Q96T88
Structure
/e3_file/ligand_db/generated/BDB063004/BDB063004.sdf
Basic Properties
Compound ID
E3L063004
Internal ID
BDB063004
Molecular formula
C7H9N
Molecular weight
107.156000
Exact mass
107.073499
XLogP
1.6984
TPSA
12.8900
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
EC50 unknown 10000.00000000 nM
3 activity record(s) imported
InChIKey
JYYNAJVZFGKDEQ-UHFFFAOYSA-N
SMILES
Cc1ccnc(C)c1
Aliases
BDBM50608079 (preferred) 2,4-Dimethylpyridine (source_name) BDBM50608079 (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:BDBM50608079 medium
; target=E3 ubiquitin-protein ligase UHRF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50608079 Open - 10.7270/Q2HQ444G; 10.1021/acs.jmedchem.2c01882 PMID: 34591474; 36821822
PubChem CID7936 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063004/BDB063004.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063004/BDB063004.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063004/BDB063004.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063004/BDB063004.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063004/BDB063004.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608079 EC50 29200 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608079 EC50 29000 nM Low DOI: 10.7270/Q2HQ444G
PMID: 34591474 		1
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50608079 EC50 10000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1