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BDBM213748

E3L008772
Internal ID: BDB008772
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB008772/BDB008772.sdf
Basic Properties
Compound ID
E3L008772
Internal ID
BDB008772
Molecular formula
C44H38O14
Molecular weight
790.774000
Exact mass
790.226156
XLogP
6.9812
TPSA
193.5800
HBA / HBD
14 / 3
Rotatable bonds
12
Heavy atoms / rings
58 / 7
Activity summary
Ki unknown 13040.00000000 nM
1 activity record(s) imported
InChIKey
SRJYZPCBWDVSGO-NHCUHLMSSA-N
SMILES
COc1c(C[C@@H](C)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43
Aliases
BDBM213748 (preferred) BDBM213748 (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:BDBM213748 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213748 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)OC(=O)Oc2ccc(O)cc2)c2c3c(C[C@@H](C)OC(=O)c4ccccc4)c(OC)c(=O)c4c(O)cc(OC)c(c5c(OC)cc(O)c(c1=O)c52)c43 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008772/BDB008772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008772/BDB008772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008772/BDB008772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008772/BDB008772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008772/BDB008772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM213748 Ki 13040 nM Low DOI: 10.7270/Q2WW7GGC 1