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BDBM50509831

E3L058408
Internal ID: BDB058408
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058408/BDB058408.sdf
Basic Properties
Compound ID
E3L058408
Internal ID
BDB058408
Molecular formula
C38H36ClN5O8
Molecular weight
726.186000
Exact mass
725.225241
XLogP
3.9411
TPSA
206.7900
HBA / HBD
6 / 7
Rotatable bonds
16
Heavy atoms / rings
52 / 5
Activity summary
Ki unknown 7600.00000000 nM
1 activity record(s) imported
InChIKey
XYAMUYWFKQNGDE-GCRSFRQPSA-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)NCc1ccccc1
Aliases
BDBM50509831 (preferred) (4S)-5-(benzylamino)-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (source_name) BDBM50509831 (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:BDBM50509831 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509831 Open - 10.7270/Q2F194HS
PubChem CID155518610 Open -
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)NCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058408/BDB058408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058408/BDB058408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058408/BDB058408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058408/BDB058408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058408/BDB058408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509831 Ki 7600 nM Low DOI: 10.7270/Q2F194HS 1