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BDBM758088

E3L040139
Internal ID: BDB040139
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040139/BDB040139.sdf
Basic Properties
Compound ID
E3L040139
Internal ID
BDB040139
Molecular formula
C32H36F5N5O2
Molecular weight
617.663000
Exact mass
617.278916
XLogP
5.4892
TPSA
53.8400
HBA / HBD
5 / 0
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 210.00000000 nM
1 activity record(s) imported
InChIKey
YHJDFTXKBVAUGR-IAPPQJPRSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nc(F)cn4C)COC3)c1)C2=O
Aliases
BDBM758088 (preferred) BDBM758088 (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:BDBM758088 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758088 Open - 10.7270/Q22N572G
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nc(F)cn4C)COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040139/BDB040139.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040139/BDB040139.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040139/BDB040139.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040139/BDB040139.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040139/BDB040139.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758088 IC50 210 nM Moderate DOI: 10.7270/Q22N572G 1