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BDBM50622681

E3L063645
Internal ID: BDB063645
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB063645/BDB063645.sdf
Basic Properties
Compound ID
E3L063645
Internal ID
BDB063645
Molecular formula
C22H17Cl2FN4O3
Molecular weight
475.307000
Exact mass
474.066174
XLogP
5.1460
TPSA
82.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
BHATUIDLPOPYQD-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1Cl
Aliases
BDBM50622681 (preferred) 5-(2,4-dichlorophenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM50622681 (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:BDBM50622681 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622681 Open - 10.1021/acs.jmedchem.3c00229 PMID: 37294287
PubChem CID118514655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063645/BDB063645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063645/BDB063645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063645/BDB063645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063645/BDB063645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063645/BDB063645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM50622681 IC50 29 nM High DOI: 10.1021/acs.jmedchem.3c00229
PMID: 37294287 		1