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BDBM677288

E3L033818
Internal ID: BDB033818
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033818/BDB033818.sdf
Basic Properties
Compound ID
E3L033818
Internal ID
BDB033818
Molecular formula
C17H9F3O5
Molecular weight
350.248000
Exact mass
350.040208
XLogP
4.3328
TPSA
57.9000
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Kd unknown 19000.00000000 nM
4 activity record(s) imported
InChIKey
RZELKPBTUIJGOO-UHFFFAOYSA-N
SMILES
O=c1c(Oc2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCO3
Aliases
BDBM677288 (preferred) 7-phenoxy-8-(trifluoromethyl)-6H-[1,3]dioxolo[4,5-h]chromen-6-one (source_name) BDBM677288 (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:BDBM677288 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677288 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677288 Open - 10.7270/Q2N58RPB
PubChem CID1039868 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)oc2c3c(ccc12)OCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033818/BDB033818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033818/BDB033818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033818/BDB033818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033818/BDB033818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033818/BDB033818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677288 IC50 80000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677288 IC50 80000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677288 Kd 19000 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677288 Kd 19000 nM Low DOI: 10.7270/Q2N58RPB 1