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BDBM50644670

E3L064981
Internal ID: BDB064981
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064981/BDB064981.sdf
Basic Properties
Compound ID
E3L064981
Internal ID
BDB064981
Molecular formula
C32H40F3N7O
Molecular weight
595.714000
Exact mass
595.324644
XLogP
5.4895
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
ITOYFVXIFVKLPE-IZLXSDGUSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c2)nc(C2CC2)c1
Aliases
BDBM50644670 (preferred) BDBM50644670 (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:BDBM50644670 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644670 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc(C(=O)Nc2cccc(C3([C@@H](F)c4nncn4C)CC(F)(F)C3)c2)nc(C2CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064981/BDB064981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064981/BDB064981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064981/BDB064981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064981/BDB064981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064981/BDB064981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644670 IC50 7 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records