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BDBM774939

E3L041528
Internal ID: BDB041528
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041528/BDB041528.sdf
Basic Properties
Compound ID
E3L041528
Internal ID
BDB041528
Molecular formula
C40H50N8O6
Molecular weight
738.890000
Exact mass
738.385331
XLogP
3.4331
TPSA
160.8800
HBA / HBD
10 / 2
Rotatable bonds
19
Heavy atoms / rings
54 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
NFXOLVBMQAZBIX-YTTGMZPUSA-N
SMILES
Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](OCCCCCCNC(=O)CCN5C(=O)C=CC5=O)C4)cc(C4CC4)n3)c2)COC1
Aliases
BDBM774939 (preferred) BDBM774939 (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:BDBM774939 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774939 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CC[C@H](OCCCCCCNC(=O)CCN5C(=O)C=CC5=O)C4)cc(C4CC4)n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041528/BDB041528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041528/BDB041528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041528/BDB041528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041528/BDB041528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041528/BDB041528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774939 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1