< Back to small molecule database

BDBM50509803

E3L058383
Internal ID: BDB058383
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058383/BDB058383.sdf
Basic Properties
Compound ID
E3L058383
Internal ID
BDB058383
Molecular formula
C38H33ClF3N5O9
Molecular weight
796.155000
Exact mass
795.191890
XLogP
5.1620
TPSA
216.0200
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
56 / 5
Activity summary
Ki unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
AWWNERDESHDLFP-QMOZSOIISA-N
SMILES
O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1cccc(OC(F)(F)F)c1
Aliases
BDBM50509803 (preferred) BDBM50509803 (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:BDBM50509803 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509803 Open - 10.7270/Q2F194HS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1cccc(OC(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058383/BDB058383.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058383/BDB058383.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058383/BDB058383.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058383/BDB058383.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058383/BDB058383.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509803 Ki 2200 nM Low DOI: 10.7270/Q2F194HS 1