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BDBM239110

E3L011636
Internal ID: BDB011636
Activity data available Local docking-ready structure
Dock with Q9HCE7
Structure
/e3_file/ligand_db/generated/BDB011636/BDB011636.sdf
Basic Properties
Compound ID
E3L011636
Internal ID
BDB011636
Molecular formula
C22H32N4O3
Molecular weight
400.523000
Exact mass
400.247441
XLogP
4.5968
TPSA
82.0600
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
ORBQTKSTKCWRMJ-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1CCCCC1
Aliases
BDBM239110 (preferred) 5-Cyclohexyl-N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methylisoxazole-3-carboxamide (source_name) BDBM239110 (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:BDBM239110 medium
; target=E3 ubiquitin-protein ligase SMURF1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM239110 Open - 10.7270/Q22V2F1F; 10.7270/Q28054Q2
PubChem CID118511086 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)noc1C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011636/BDB011636.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011636/BDB011636.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011636/BDB011636.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011636/BDB011636.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011636/BDB011636.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239110 IC50 50 nM High DOI: 10.7270/Q22V2F1F 1
E3 ubiquitin-protein ligase SMURF1
Q9HCE7
E3 ligase component 		BindingDB:BDBM239110 IC50 50 nM High DOI: 10.7270/Q28054Q2 1