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BDBM677296

E3L033826
Internal ID: BDB033826
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13616
Structure
/e3_file/ligand_db/generated/BDB033826/BDB033826.sdf
Basic Properties
Compound ID
E3L033826
Internal ID
BDB033826
Molecular formula
C15H11F3N2O4
Molecular weight
340.257000
Exact mass
340.067091
XLogP
3.1064
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
Kd > 400000.00000000 nM
2 activity record(s) imported
InChIKey
SUEYLZGBGFPNQF-UHFFFAOYSA-N
SMILES
CCn1cc(-c2c(C(F)(F)F)oc3c(O)c(O)ccc3c2=O)cn1
Aliases
BDBM677296 (preferred) 3-(1-Ethylpyrazol-4-yl)-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one (source_name) BDBM677296 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P62877 RBX1;RNF75;ROC1
E3 ubiquitin-protein ligase RBX1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677296 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13616 CUL1
Cullin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677296 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677296 Open - 10.7270/Q2N58RPB
PubChem CID164603702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2c(C(F)(F)F)oc3c(O)c(O)ccc3c2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033826/BDB033826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033826/BDB033826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033826/BDB033826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033826/BDB033826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033826/BDB033826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
Q13616
E3 ligase component 		BindingDB:BDBM677296 Kd >400000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677296 Kd >400000 nM Low DOI: 10.7270/Q2N58RPB 1