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BDBM677290

E3L033820
Internal ID: BDB033820
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033820/BDB033820.sdf
Basic Properties
Compound ID
E3L033820
Internal ID
BDB033820
Molecular formula
C16H9F3O4
Molecular weight
322.238000
Exact mass
322.045293
XLogP
4.3097
TPSA
59.6700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 57000.00000000 nM
2 activity record(s) imported
InChIKey
FDXSCZFRCZEOGP-UHFFFAOYSA-N
SMILES
O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2cc(O)ccc12
Aliases
BDBM677290 (preferred) 4H-1-Benzopyran-4-one, 7-hydroxy-3-phenoxy-2-(trifluoromethyl)- (source_name) BDBM677290 (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:BDBM677290 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677290 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677290 Open - 10.7270/Q2N58RPB
PubChem CID5322253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2cc(O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033820/BDB033820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033820/BDB033820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033820/BDB033820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033820/BDB033820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033820/BDB033820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677290 Kd 57000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677290 Kd 57000 nM Low DOI: 10.7270/Q2N58RPB 1