< Back to small molecule database

BDBM50509786

E3L058370
Internal ID: BDB058370
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058370/BDB058370.sdf
Basic Properties
Compound ID
E3L058370
Internal ID
BDB058370
Molecular formula
C37H32ClF3N10O6
Molecular weight
805.174000
Exact mass
804.214691
XLogP
3.4537
TPSA
238.9700
HBA / HBD
9 / 7
Rotatable bonds
15
Heavy atoms / rings
57 / 6
Activity summary
Ki unknown 4900.00000000 nM
1 activity record(s) imported
InChIKey
MDDRPRKKKZSHPN-BKHJTQGXSA-N
SMILES
NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
Aliases
BDBM50509786 (preferred) BDBM50509786 (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:BDBM50509786 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509786 Open - 10.7270/Q2F194HS
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058370/BDB058370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058370/BDB058370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058370/BDB058370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058370/BDB058370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058370/BDB058370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509786 Ki 4900 nM Low DOI: 10.7270/Q2F194HS 1