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BDBM757876

E3L039941
Internal ID: BDB039941
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039941/BDB039941.sdf
Basic Properties
Compound ID
E3L039941
Internal ID
BDB039941
Molecular formula
C22H17F5N4O
Molecular weight
448.395000
Exact mass
448.132252
XLogP
4.8179
TPSA
51.0200
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
SDUGVTKVKITJGA-UHFFFAOYSA-N
SMILES
Cn1cnnc1C(F)(F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1
Aliases
BDBM757876 (preferred) 2-(3-(1-(difluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclopropyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757876 (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:BDBM757876 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757876 Open - 10.7270/Q22N572G
PubChem CID164869253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C(F)(F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039941/BDB039941.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039941/BDB039941.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039941/BDB039941.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039941/BDB039941.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039941/BDB039941.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757876 IC50 1400 nM Low DOI: 10.7270/Q22N572G 1