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BDBM50644681

E3L064992
Internal ID: BDB064992
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064992/BDB064992.sdf
Basic Properties
Compound ID
E3L064992
Internal ID
BDB064992
Molecular formula
C42H35N3O9
Molecular weight
725.754000
Exact mass
725.237330
XLogP
6.8054
TPSA
204.7400
HBA / HBD
9 / 9
Rotatable bonds
11
Heavy atoms / rings
54 / 6
Activity summary
IC50 unknown 6500.00000000 nM
1 activity record(s) imported
InChIKey
YJMVQWRZNYQEJK-PHEFWILJSA-N
SMILES
O=C(N/C=C/c1ccc(O)cc1)c1c(-c2ccc(O)c(O)c2)c(-c2ccc(O)c(O)c2)c(C(=O)N/C=C/c2ccc(O)cc2)n1CCc1ccc(O)cc1
Aliases
BDBM50644681 (preferred) 3,4-bis(3,4-dihydroxyphenyl)-2-N,5-N-bis[(E)-2-(4-hydroxyphenyl)ethenyl]-1-[2-(4-hydroxyphenyl)ethyl]pyrrole-2,5-dicarboxamide (source_name) BDBM50644681 (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:BDBM50644681 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644681 Open - 10.7270/Q24Q80M6 PMID: 38457911
PubChem CID177383261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(N/C=C/c1ccc(O)cc1)c1c(-c2ccc(O)c(O)c2)c(-c2ccc(O)c(O)c2)c(C(=O)N/C=C/c2ccc(O)cc2)n1CCc1ccc(O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064992/BDB064992.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064992/BDB064992.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064992/BDB064992.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064992/BDB064992.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064992/BDB064992.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644681 IC50 6500 nM Low DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1