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BDBM50509783

E3L058367
Internal ID: BDB058367
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058367/BDB058367.sdf
Basic Properties
Compound ID
E3L058367
Internal ID
BDB058367
Molecular formula
C33H34N4O9
Molecular weight
630.654000
Exact mass
630.232579
XLogP
2.4527
TPSA
203.9900
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
Ki > 100000.00000000 nM
1 activity record(s) imported
InChIKey
LZBSVRAXQXTPNA-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(C)ccc2[nH]1
Aliases
BDBM50509783 (preferred) (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-methyl-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-methoxy-5-oxopentanoic acid (source_name) BDBM50509783 (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:BDBM50509783 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509783 Open - 10.7270/Q2F194HS
PubChem CID155522353 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(C)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058367/BDB058367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058367/BDB058367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058367/BDB058367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058367/BDB058367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058367/BDB058367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509783 Ki >100000 nM Low DOI: 10.7270/Q2F194HS 1