< Back to small molecule database

BDBM747559

E3L038551
Internal ID: BDB038551
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038551/BDB038551.sdf
Basic Properties
Compound ID
E3L038551
Internal ID
BDB038551
Molecular formula
C34H24F6N6O4
Molecular weight
694.592000
Exact mass
694.176323
XLogP
5.8871
TPSA
124.6800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
50 / 7
Activity summary
IC50 unknown 30000.00000000 nM
1 activity record(s) imported
InChIKey
WYUORYBRDQSWTP-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1ccccc1-c1cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM747559 (preferred) BDBM747559 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM747559 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747559 Open - 10.7270/Q279498Q
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1ccccc1-c1cc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)nc(N2Cc3c(cc(CO)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038551/BDB038551.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038551/BDB038551.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038551/BDB038551.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038551/BDB038551.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038551/BDB038551.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747559 IC50 30000 nM Low DOI: 10.7270/Q279498Q 1