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BDBM758008

E3L040061
Internal ID: BDB040061
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040061/BDB040061.sdf
Basic Properties
Compound ID
E3L040061
Internal ID
BDB040061
Molecular formula
C28H29F4N5O4
Molecular weight
575.563000
Exact mass
575.215567
XLogP
3.1662
TPSA
92.9500
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
XJIPIVVOEUPKCX-HSZRJFAPSA-N
SMILES
COCC1(O)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)C1
Aliases
BDBM758008 (preferred) BDBM758008 (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:BDBM758008 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758008 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1(O)CN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4([C@H](F)c5nncn5C)COC4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040061/BDB040061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040061/BDB040061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040061/BDB040061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040061/BDB040061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040061/BDB040061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758008 IC50 110 nM Moderate DOI: 10.7270/Q22N572G 1