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BDBM757972

E3L040026
Internal ID: BDB040026
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040026/BDB040026.sdf
Basic Properties
Compound ID
E3L040026
Internal ID
BDB040026
Molecular formula
C28H29F4N5O3
Molecular weight
559.564000
Exact mass
559.220653
XLogP
3.9298
TPSA
83.7200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
BOXCRIQFGKVQGT-GBXCKJPGSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC[C@H]5CO)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM757972 (preferred) BDBM757972 (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:BDBM757972 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757972 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(CN5CCC[C@H]5CO)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040026/BDB040026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040026/BDB040026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040026/BDB040026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040026/BDB040026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040026/BDB040026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757972 IC50 1400 nM Low DOI: 10.7270/Q22N572G 1