< Back to small molecule database

BDBM50630063

E3L064206
Internal ID: BDB064206
Activity data available Local docking-ready structure
Dock with Q96T88
Structure
/e3_file/ligand_db/generated/BDB064206/BDB064206.sdf
Basic Properties
Compound ID
E3L064206
Internal ID
BDB064206
Molecular formula
C31H34N6O3
Molecular weight
538.652000
Exact mass
538.269239
XLogP
3.2347
TPSA
97.8800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OYWGFOXQBJYTIR-DEOSSOPVSA-N
SMILES
CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1
Aliases
BDBM50630063 (preferred) (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[3-(3-oxo-1,2-dihydroisoindol-5-yl)phenyl]piperidine-3-carboxamide (source_name) BDBM50630063 (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:BDBM50630063 medium
; target=E3 ubiquitin-protein ligase UHRF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50630063 Open - 10.1021/acs.jmedchem.3c01192 PMID: 37782247
PubChem CID169450087 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)C(=O)NC6)c4)C3)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064206/BDB064206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064206/BDB064206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064206/BDB064206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064206/BDB064206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064206/BDB064206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase UHRF1
Q96T88
E3 ligase component 		BindingDB:BDBM50630063 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.3c01192
PMID: 37782247 		1