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BDBM50509792

E3L058372
Internal ID: BDB058372
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058372/BDB058372.sdf
Basic Properties
Compound ID
E3L058372
Internal ID
BDB058372
Molecular formula
C32H31BrN4O9
Molecular weight
695.523000
Exact mass
694.127441
XLogP
2.9068
TPSA
203.9900
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
46 / 4
Activity summary
Ki unknown 16000.00000000 nM
1 activity record(s) imported
InChIKey
FRYKISPBUWJXIV-GNKBHMEESA-N
SMILES
COC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Br)ccc2[nH]1
Aliases
BDBM50509792 (preferred) (4S)-4-[[(2S)-2-[[(2S)-2-[(5-bromo-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]-3-carboxypropanoyl]amino]-5-methoxy-5-oxopentanoic acid (source_name) BDBM50509792 (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:BDBM50509792 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509792 Open - 10.7270/Q2F194HS
PubChem CID155529863 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(Br)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058372/BDB058372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058372/BDB058372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058372/BDB058372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058372/BDB058372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058372/BDB058372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509792 Ki 16000 nM Low DOI: 10.7270/Q2F194HS 1