< Back to small molecule database

BDBM677291

E3L033821
Internal ID: BDB033821
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13616
Structure
/e3_file/ligand_db/generated/BDB033821/BDB033821.sdf
Basic Properties
Compound ID
E3L033821
Internal ID
BDB033821
Molecular formula
C19H10ClF3N2O4
Molecular weight
422.746000
Exact mass
422.028119
XLogP
4.7291
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
KDPAGFLLKCODNF-UHFFFAOYSA-N
SMILES
O=c1c(-c2cnn(-c3ccc(Cl)cc3)c2)c(C(F)(F)F)oc2c(O)c(O)ccc12
Aliases
BDBM677291 (preferred) 3-[1-(4-Chlorophenyl)pyrazol-4-yl]-7,8-dihydroxy-2-(trifluoromethyl)chromen-4-one (source_name) BDBM677291 (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:BDBM677291 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13616 CUL1
Cullin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677291 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677291 Open - 10.7270/Q2N58RPB
PubChem CID164603779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1c(-c2cnn(-c3ccc(Cl)cc3)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/BDB033821/BDB033821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033821/BDB033821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033821/BDB033821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033821/BDB033821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033821/BDB033821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677291 Kd 550 nM Moderate DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13616
E3 ligase component 		BindingDB:BDBM677291 Kd 550 nM Moderate DOI: 10.7270/Q2N58RPB 1