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BDBM758111

E3L040162
Internal ID: BDB040162
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040162/BDB040162.sdf
Basic Properties
Compound ID
E3L040162
Internal ID
BDB040162
Molecular formula
C27H28F3N5O2
Molecular weight
511.548000
Exact mass
511.219510
XLogP
4.6327
TPSA
73.1400
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 3400.00000000 nM
1 activity record(s) imported
InChIKey
RSLYRPZSKYMVPN-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cc(CC3CCCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM758111 (preferred) 2-(6-(cyclopentylmethyl)-4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)pyridin-2-yl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758111 (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:BDBM758111 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758111 Open - 10.7270/Q22N572G
PubChem CID164868926 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cc(CC3CCCC3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040162/BDB040162.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040162/BDB040162.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040162/BDB040162.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040162/BDB040162.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040162/BDB040162.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758111 IC50 3400 nM Low DOI: 10.7270/Q22N572G 1