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BDBM50509816

E3L058395
Internal ID: BDB058395
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058395/BDB058395.sdf
Basic Properties
Compound ID
E3L058395
Internal ID
BDB058395
Molecular formula
C33H34N4O10
Molecular weight
646.653000
Exact mass
646.227493
XLogP
2.1529
TPSA
213.2200
HBA / HBD
8 / 6
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ADIUJMKHFVRRLD-KLJDGLGGSA-N
SMILES
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(OC)ccc2[nH]1
Aliases
BDBM50509816 (preferred) (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-methoxy-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-methoxy-5-oxopentanoic acid (source_name) BDBM50509816 (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:BDBM50509816 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509816 Open - 10.7270/Q2F194HS
PubChem CID155561933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(OC)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058395/BDB058395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058395/BDB058395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058395/BDB058395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058395/BDB058395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058395/BDB058395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509816 Ki >100000 nM Low DOI: 10.7270/Q2F194HS 1