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BDBM50509779

E3L058364
Internal ID: BDB058364
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058364/BDB058364.sdf
Basic Properties
Compound ID
E3L058364
Internal ID
BDB058364
Molecular formula
C32H31N5O11
Molecular weight
661.624000
Exact mass
661.202007
XLogP
2.0525
TPSA
247.1300
HBA / HBD
9 / 6
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
Ki unknown 17000.00000000 nM
1 activity record(s) imported
InChIKey
QFOGNXBVUMVUOM-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([N+](=O)[O-])ccc2[nH]1
Aliases
BDBM50509779 (preferred) (4S)-4-[[(2S)-3-carboxy-2-[[(2S)-3-naphthalen-2-yl-2-[(5-nitro-1H-indole-2-carbonyl)amino]propanoyl]amino]propanoyl]amino]-5-methoxy-5-oxopentanoic acid (source_name) BDBM50509779 (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:BDBM50509779 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509779 Open - 10.7270/Q2F194HS
PubChem CID155522369 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([N+](=O)[O-])ccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058364/BDB058364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058364/BDB058364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058364/BDB058364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058364/BDB058364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058364/BDB058364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509779 Ki 17000 nM Low DOI: 10.7270/Q2F194HS 1