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BDBM677295

E3L033825
Internal ID: BDB033825
Activity data available Local docking-ready structure
Dock with P62877 Dock with Q13616
Structure
/e3_file/ligand_db/generated/BDB033825/BDB033825.sdf
Basic Properties
Compound ID
E3L033825
Internal ID
BDB033825
Molecular formula
C16H13F3N2O4
Molecular weight
354.284000
Exact mass
354.082742
XLogP
3.4965
TPSA
88.4900
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 26400.00000000 nM
2 activity record(s) imported
InChIKey
BRPWOFISVRMJAO-UHFFFAOYSA-N
SMILES
CCCn1cc(-c2c(C(F)(F)F)oc3c(O)c(O)ccc3c2=O)cn1
Aliases
BDBM677295 (preferred) 7,8-Dihydroxy-3-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)chromen-4-one (source_name) BDBM677295 (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:BDBM677295 medium
; target=E3 ubiquitin-protein ligase RBX1
Q13616 CUL1
Cullin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM677295 medium
; target=E3 ubiquitin-protein ligase RBX1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM677295 Open - 10.7270/Q2N58RPB
PubChem CID164603803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCn1cc(-c2c(C(F)(F)F)oc3c(O)c(O)ccc3c2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033825/BDB033825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033825/BDB033825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033825/BDB033825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033825/BDB033825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033825/BDB033825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase RBX1
P62877
E3 ligase component 		BindingDB:BDBM677295 Kd 26400 nM Low DOI: 10.7270/Q2N58RPB 1
E3 ubiquitin-protein ligase RBX1
Q13616
E3 ligase component 		BindingDB:BDBM677295 Kd 26400 nM Low DOI: 10.7270/Q2N58RPB 1