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BDBM50509832

E3L058409
Internal ID: BDB058409
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058409/BDB058409.sdf
Basic Properties
Compound ID
E3L058409
Internal ID
BDB058409
Molecular formula
C34H34ClN5O9
Molecular weight
692.125000
Exact mass
691.204505
XLogP
3.1188
TPSA
216.0200
HBA / HBD
7 / 7
Rotatable bonds
16
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 25000.00000000 nM
1 activity record(s) imported
InChIKey
FLILQIHLGUFGSZ-NSVAZKTRSA-N
SMILES
COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2)cc1
Aliases
BDBM50509832 (preferred) (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (source_name) BDBM50509832 (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:BDBM50509832 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509832 Open - 10.7270/Q2F194HS
PubChem CID155516253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058409/BDB058409.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058409/BDB058409.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058409/BDB058409.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058409/BDB058409.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058409/BDB058409.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509832 Ki 25000 nM Low DOI: 10.7270/Q2F194HS 1