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US20240174649, Example Table9.3

E3L033829
Internal ID: BDB033829
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033829/BDB033829.sdf
Basic Properties
Compound ID
E3L033829
Internal ID
BDB033829
Molecular formula
C16H8BrF3O5
Molecular weight
417.133000
Exact mass
415.950720
XLogP
4.7778
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 1900.00000000 nM
4 activity record(s) imported
InChIKey
JEYHAUZKNGECEU-UHFFFAOYSA-N
SMILES
O=c1c(Oc2cccc(Br)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
Aliases
BDBM677299 (preferred) US20240174649, Example Table9.3 (source_name) BDBM677299 (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:BDBM677299 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677299 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677299 Open - 10.7270/Q2N58RPB
PubChem CID164603765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(Oc2cccc(Br)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033829/BDB033829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033829/BDB033829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033829/BDB033829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033829/BDB033829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033829/BDB033829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677299 IC50 2400 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677299 IC50 2400 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677299 Kd 1900 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677299 Kd 1900 nM Low DOI: 10.7270/Q2N58RPB 1