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BDBM50644680

E3L064991
Internal ID: BDB064991
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064991/BDB064991.sdf
Basic Properties
Compound ID
E3L064991
Internal ID
BDB064991
Molecular formula
C35H32N2O11
Molecular weight
656.644000
Exact mass
656.200610
XLogP
3.4233
TPSA
218.2700
HBA / HBD
11 / 9
Rotatable bonds
9
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
DELAPULINUMFDP-SMYIZNIWSA-N
SMILES
CO[C@@]1(C(=O)N/C=C/c2ccc(O)cc2)O[C@](O)(C(=O)N/C=C/c2ccc(O)cc2)[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)c(O)c1
Aliases
BDBM50644680 (preferred) (2S,3R,4R,5R)-3,4-bis(3,4-dihydroxyphenyl)-2-hydroxy-2-N,5-N-bis[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyoxolane-2,5-dicarboxamide (source_name) BDBM50644680 (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:BDBM50644680 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644680 Open - 10.7270/Q24Q80M6 PMID: 38457911
PubChem CID177383260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@]1(C(=O)N/C=C/c2ccc(O)cc2)O[C@](O)(C(=O)N/C=C/c2ccc(O)cc2)[C@@H](c2ccc(O)c(O)c2)[C@@H]1c1ccc(O)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064991/BDB064991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064991/BDB064991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064991/BDB064991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064991/BDB064991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064991/BDB064991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644680 IC50 11000 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1