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BDBM757922

E3L039979
Internal ID: BDB039979
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039979/BDB039979.sdf
Basic Properties
Compound ID
E3L039979
Internal ID
BDB039979
Molecular formula
C30H34F4N6O2
Molecular weight
586.634000
Exact mass
586.267937
XLogP
4.4029
TPSA
75.5200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 180.00000000 nM
1 activity record(s) imported
InChIKey
IQCVIGQRGMTSIT-UIOOFZCWSA-N
SMILES
CC(C)[C@@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
Aliases
BDBM757922 (preferred) 2-(3-(3((R)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(((R)-2-isopropylpiperazin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757922 (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:BDBM757922 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757922 Open - 10.7270/Q22N572G
PubChem CID164868996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@@H]1CNCCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039979/BDB039979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039979/BDB039979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039979/BDB039979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039979/BDB039979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039979/BDB039979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757922 IC50 180 nM Moderate DOI: 10.7270/Q22N572G 1