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BDBM50509821

E3L058400
Internal ID: BDB058400
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058400/BDB058400.sdf
Basic Properties
Compound ID
E3L058400
Internal ID
BDB058400
Molecular formula
C34H31ClN6O8
Molecular weight
687.109000
Exact mass
686.189190
XLogP
2.9819
TPSA
230.5800
HBA / HBD
7 / 7
Rotatable bonds
15
Heavy atoms / rings
49 / 4
Activity summary
Ki unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
CGIRLPKWGZMBGL-NSVAZKTRSA-N
SMILES
N#Cc1ccc(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
BDBM50509821 (preferred) (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(4-cyanophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (source_name) BDBM50509821 (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:BDBM50509821 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509821 Open - 10.7270/Q2F194HS
PubChem CID155524656 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(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/BDB058400/BDB058400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058400/BDB058400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058400/BDB058400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058400/BDB058400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058400/BDB058400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509821 Ki 20000 nM Low DOI: 10.7270/Q2F194HS 1