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BDBM50644671

E3L064982
Internal ID: BDB064982
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064982/BDB064982.sdf
Basic Properties
Compound ID
E3L064982
Internal ID
BDB064982
Molecular formula
C33H29F4N7O
Molecular weight
615.635000
Exact mass
615.236971
XLogP
6.4542
TPSA
99.7300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 < 200.00000000 nM
2 activity record(s) imported
InChIKey
SBOJRGLZMSPLHD-UHFFFAOYSA-N
SMILES
Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM50644671 (preferred) BDBM50644671 (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:BDBM50644671 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644671 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1-c1cc(C#N)ccc1-c1cc(C2CC2)nc(N2Cc3c(cc(CNCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064982/BDB064982.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064982/BDB064982.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064982/BDB064982.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064982/BDB064982.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064982/BDB064982.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644671 IC50 <200 nM Uncertain DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644671 IC50 200 nM Moderate DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1