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BDBM711118

E3L035821
Internal ID: BDB035821
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035821/BDB035821.sdf
Basic Properties
Compound ID
E3L035821
Internal ID
BDB035821
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
4.3412
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
Kd unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
DOOAVVHTJOUEHG-AEEMYVKYSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711118 (preferred) BDBM711118 (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:BDBM711118 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM711118 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNC5CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035821/BDB035821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035821/BDB035821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035821/BDB035821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035821/BDB035821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035821/BDB035821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711118 Kd 11 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711118 IC50 17 nM High DOI: 10.7270/Q2G44VSH 1