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BDBM50509793

E3L058373
Internal ID: BDB058373
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058373/BDB058373.sdf
Basic Properties
Compound ID
E3L058373
Internal ID
BDB058373
Molecular formula
C33H31F3N4O9
Molecular weight
684.624000
Exact mass
684.204313
XLogP
3.1631
TPSA
203.9900
HBA / HBD
7 / 6
Rotatable bonds
14
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 12000.00000000 nM
1 activity record(s) imported
InChIKey
QBRLQHMQCXXKJI-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(C(F)(F)F)ccc2[nH]1
Aliases
BDBM50509793 (preferred) BDBM50509793 (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:BDBM50509793 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509793 Open - 10.7270/Q2F194HS
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(F)(F)F)ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058373/BDB058373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058373/BDB058373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058373/BDB058373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058373/BDB058373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058373/BDB058373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509793 Ki 12000 nM Low DOI: 10.7270/Q2F194HS 1