< Back to small molecule database

BDBM757897

E3L039962
Internal ID: BDB039962
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039962/BDB039962.sdf
Basic Properties
Compound ID
E3L039962
Internal ID
BDB039962
Molecular formula
C28H28F5N5O2
Molecular weight
561.555000
Exact mass
561.216316
XLogP
4.7645
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
DNGFHRQYYSEURC-HSZRJFAPSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(CF)C5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM757897 (preferred) BDBM757897 (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:BDBM757897 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757897 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(CF)C5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039962/BDB039962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039962/BDB039962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039962/BDB039962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039962/BDB039962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039962/BDB039962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757897 IC50 210 nM Moderate DOI: 10.7270/Q22N572G 1