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BDBM50644674

E3L064985
Internal ID: BDB064985
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064985/BDB064985.sdf
Basic Properties
Compound ID
E3L064985
Internal ID
BDB064985
Molecular formula
C29H33F3N6
Molecular weight
522.619000
Exact mass
522.271880
XLogP
6.3251
TPSA
62.6300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
ZRXOEGMBVWGSAQ-RXEHIIAQSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3[nH]c(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)nc3c2)C1
Aliases
BDBM50644674 (preferred) BDBM50644674 (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:BDBM50644674 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644674 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3[nH]c(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)nc3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064985/BDB064985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064985/BDB064985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064985/BDB064985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064985/BDB064985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064985/BDB064985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644674 IC50 <200 nM Uncertain DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records