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BDBM239133

E3L011659
Internal ID: BDB011659
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011659/BDB011659.sdf
Basic Properties
Compound ID
E3L011659
Internal ID
BDB011659
Molecular formula
C23H33BrN4O4
Molecular weight
509.445000
Exact mass
508.168518
XLogP
4.8002
TPSA
91.2900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
LGQRIJXNYHWSQP-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CC(C(C)(C)Br)CO1
Aliases
BDBM239133 (preferred) 5-[4-(2-bromopropan-2-yl)oxolan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (source_name) BDBM239133 (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:BDBM239133 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239133 Open - 10.7270/Q22V2F1F
PubChem CID118511066 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)noc1C1CC(C(C)(C)Br)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011659/BDB011659.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011659/BDB011659.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011659/BDB011659.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011659/BDB011659.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011659/BDB011659.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239133 IC50 160 nM Moderate DOI: 10.7270/Q22V2F1F 1