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BDBM238981

E3L011615
Internal ID: BDB011615
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011615/BDB011615.sdf
Basic Properties
Compound ID
E3L011615
Internal ID
BDB011615
Molecular formula
C24H27F3N6O3
Molecular weight
504.513000
Exact mass
504.209673
XLogP
4.2207
TPSA
95.9700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
NOVSDVCDYPGXAQ-UHFFFAOYSA-N
SMILES
Cc1c(NC(=O)c2nnn3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C
Aliases
BDBM238981 (preferred) N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-8-(trifluoro methoxy)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a]azepine-3-carboxamide (source_name) BDBM238981 (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:BDBM238981 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM238981 Open - 10.7270/Q2PN94JM
PubChem CID92131116 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(NC(=O)c2nnn3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(C2CCCCC2)n1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011615/BDB011615.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011615/BDB011615.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011615/BDB011615.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011615/BDB011615.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011615/BDB011615.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM238981 IC50 55 nM High DOI: 10.7270/Q2PN94JM 1