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BDBM239098

E3L011624
Internal ID: BDB011624
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011624/BDB011624.sdf
Basic Properties
Compound ID
E3L011624
Internal ID
BDB011624
Molecular formula
C23H29F3N4O3
Molecular weight
466.504000
Exact mass
466.219175
XLogP
5.2949
TPSA
82.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 33.00000000 nM
2 activity record(s) imported
InChIKey
YXZPZTVDFWSOCT-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(F)(F)F)CC1
Aliases
BDBM239098 (preferred) N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide (source_name) BDBM239098 (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:BDBM239098 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239098 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem CID118511022 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(C3CCCCC3)c2=O)noc1C1=CCC(C(F)(F)F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011624/BDB011624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011624/BDB011624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011624/BDB011624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011624/BDB011624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011624/BDB011624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239098 IC50 33 nM High DOI: 10.7270/Q22V2F1F 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239098 IC50 33 nM High DOI: 10.7270/Q28054Q2 1