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BDBM50509804

E3L058384
Internal ID: BDB058384
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058384/BDB058384.sdf
Basic Properties
Compound ID
E3L058384
Internal ID
BDB058384
Molecular formula
C39H35ClF3N5O9
Molecular weight
810.182000
Exact mass
809.207540
XLogP
5.2908
TPSA
216.0200
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
57 / 5
Activity summary
Ki unknown 2600.00000000 nM
1 activity record(s) imported
InChIKey
BGHIDEKWEGCINK-GCRSFRQPSA-N
SMILES
COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(C(F)(F)F)c1
Aliases
BDBM50509804 (preferred) BDBM50509804 (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:BDBM50509804 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509804 Open - 10.7270/Q2F194HS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058384/BDB058384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058384/BDB058384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058384/BDB058384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058384/BDB058384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058384/BDB058384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509804 Ki 2600 nM Low DOI: 10.7270/Q2F194HS 1