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BDBM50509805

E3L058385
Internal ID: BDB058385
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058385/BDB058385.sdf
Basic Properties
Compound ID
E3L058385
Internal ID
BDB058385
Molecular formula
C33H30Cl3N5O8
Molecular weight
730.989000
Exact mass
729.115996
XLogP
4.4170
TPSA
206.7900
HBA / HBD
6 / 7
Rotatable bonds
15
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 3700.00000000 nM
1 activity record(s) imported
InChIKey
NLEYLBDFJMEBQD-KLJDGLGGSA-N
SMILES
O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
Aliases
BDBM50509805 (preferred) (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(3,4-dichlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (source_name) BDBM50509805 (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:BDBM50509805 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509805 Open - 10.7270/Q2F194HS
PubChem CID155522080 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](Cc1ccc(Cl)c(Cl)c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058385/BDB058385.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058385/BDB058385.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058385/BDB058385.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058385/BDB058385.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058385/BDB058385.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509805 Ki 3700 nM Low DOI: 10.7270/Q2F194HS 1