< Back to small molecule database

BDBM747670

E3L038662
Internal ID: BDB038662
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038662/BDB038662.sdf
Basic Properties
Compound ID
E3L038662
Internal ID
BDB038662
Molecular formula
C32H29F3N8O2
Molecular weight
614.632000
Exact mass
614.236557
XLogP
4.6981
TPSA
128.8300
HBA / HBD
7 / 2
Rotatable bonds
9
Heavy atoms / rings
45 / 6
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
DXXIBZQCOJWIKA-UHFFFAOYSA-N
SMILES
CC(=O)NCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O
Aliases
BDBM747670 (preferred) N-[2-[[2-[4-[4-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-cyclopropyl-2-pyridinyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]acetamide (source_name) BDBM747670 (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:BDBM747670 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747670 Open - 10.7270/Q279498Q
PubChem CID167421204 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3)n1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038662/BDB038662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038662/BDB038662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038662/BDB038662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038662/BDB038662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038662/BDB038662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747670 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1