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BDBM50641976

E3L064895
Internal ID: BDB064895
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064895/BDB064895.sdf
Basic Properties
Compound ID
E3L064895
Internal ID
BDB064895
Molecular formula
C36H39N3O13
Molecular weight
721.716000
Exact mass
721.248288
XLogP
4.4632
TPSA
204.5100
HBA / HBD
11 / 2
Rotatable bonds
13
Heavy atoms / rings
52 / 5
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
GMLVOFPHFCRHAS-USXNREEHSA-N
SMILES
CCN1C(=O)[C@H](C)N(C(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CC(=O)O)C3(C)C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O
Aliases
BDBM50641976 (preferred) BDBM50641976 (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:BDBM50641976 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641976 Open - 10.7270/Q2RF60P5 PMID: 38894924
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1C(=O)[C@H](C)N(C(=O)Cc2c(OC)ccc3c2Oc2c(ccc(OC)c2CC(=O)O)C3(C)C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064895/BDB064895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064895/BDB064895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064895/BDB064895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064895/BDB064895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064895/BDB064895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641976 IC50 300 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1