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BDBM50622675

E3L063639
Internal ID: BDB063639
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB063639/BDB063639.sdf
Basic Properties
Compound ID
E3L063639
Internal ID
BDB063639
Molecular formula
C25H22N4O5
Molecular weight
458.474000
Exact mass
458.159020
XLogP
4.0483
TPSA
100.5200
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RJYWOZRGBJYOSV-UHFFFAOYSA-N
SMILES
COc1cc2ccc3c(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)noc3c2cc1OC
Aliases
BDBM50622675 (preferred) N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-7,8-dimethoxybenzo[g][1,2]benzoxazole-3-carboxamide (source_name) BDBM50622675 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HCE7 SMURF1;KIAA1625
E3 ubiquitin-protein ligase SMURF1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622675 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622675 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID172446345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2ccc3c(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)noc3c2cc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063639/BDB063639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063639/BDB063639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063639/BDB063639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063639/BDB063639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063639/BDB063639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM50622675 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1