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BDBM50094484

E3L045604
Internal ID: BDB045604
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB045604/BDB045604.sdf
Basic Properties
Compound ID
E3L045604
Internal ID
BDB045604
Molecular formula
C29H26O10
Molecular weight
534.517000
Exact mass
534.152597
XLogP
2.8991
TPSA
151.9800
HBA / HBD
10 / 4
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
Ki unknown 11670.00000000 nM
2 activity record(s) imported
InChIKey
DGAZLNHJYDOWLG-QWRGUYRKSA-N
SMILES
COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43
Aliases
BDBM50094484 (preferred) BDBM50094484 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P12830 CDH1;CDHE;UVO
Cadherin-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50094484 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50094484 Open - 10.7270/Q2WW7GGC
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(C[C@H](C)O)c2c3c(C[C@H](C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045604/BDB045604.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045604/BDB045604.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045604/BDB045604.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045604/BDB045604.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045604/BDB045604.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50094484 Ki 11670 nM Low DOI: 10.7270/Q2WW7GGC 1
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50094484 Ki 14390 nM Low DOI: 10.7270/Q2WW7GGC 1