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US20240174649, Example Table9.5

E3L033831
Internal ID: BDB033831
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB033831/BDB033831.sdf
Basic Properties
Compound ID
E3L033831
Internal ID
BDB033831
Molecular formula
C16H7Br2F3O5
Molecular weight
496.029000
Exact mass
493.861232
XLogP
5.5403
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 1190.00000000 nM
4 activity record(s) imported
InChIKey
VRHYRULMHMRMML-UHFFFAOYSA-N
SMILES
O=c1c(Oc2ccc(Br)cc2)c(C(F)(F)F)oc2c(O)c(O)c(Br)cc12
Aliases
BDBM677301 (preferred) US20240174649, Example Table9.5 (source_name) BDBM677301 (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:BDBM677301 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677301 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677301 Open - 10.7270/Q2N58RPB
PubChem CID164603733 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(Oc2ccc(Br)cc2)c(C(F)(F)F)oc2c(O)c(O)c(Br)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033831/BDB033831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033831/BDB033831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033831/BDB033831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033831/BDB033831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033831/BDB033831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677301 IC50 8300 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677301 IC50 8300 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677301 Kd 1190 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13619
E3 ligase component 		BindingDB:BDBM677301 Kd 1190 nM Low DOI: 10.7270/Q2N58RPB 1