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BDBM757961

E3L040018
Internal ID: BDB040018
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040018/BDB040018.sdf
Basic Properties
Compound ID
E3L040018
Internal ID
BDB040018
Molecular formula
C29H31F4N5O3
Molecular weight
573.591000
Exact mass
573.236303
XLogP
4.3199
TPSA
83.7200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
NNQOXBJZSIPCEB-XMMPIXPASA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(C)(O)CC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM757961 (preferred) (S)-2-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-((4-hydroxy-4-methylpiperidin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757961 (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:BDBM757961 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757961 Open - 10.7270/Q22N572G
PubChem CID164869217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(C)(O)CC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040018/BDB040018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040018/BDB040018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040018/BDB040018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040018/BDB040018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040018/BDB040018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757961 IC50 230 nM Moderate DOI: 10.7270/Q22N572G 1