< Back to small molecule database

BDBM50509806

E3L058386
Internal ID: BDB058386
Activity data available Local docking-ready structure
Dock with P12830
Structure
/e3_file/ligand_db/generated/BDB058386/BDB058386.sdf
Basic Properties
Compound ID
E3L058386
Internal ID
BDB058386
Molecular formula
C33H31Cl2N5O8
Molecular weight
696.544000
Exact mass
695.154968
XLogP
3.7636
TPSA
206.7900
HBA / HBD
6 / 7
Rotatable bonds
15
Heavy atoms / rings
48 / 4
Activity summary
Ki unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
PWTMQAHQPJYWGG-KLJDGLGGSA-N
SMILES
O=C(O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccccc1
Aliases
BDBM50509806 (preferred) (4S)-5-anilino-4-[[(2S)-3-carboxy-2-[[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (source_name) BDBM50509806 (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:BDBM50509806 medium
; target=Catenin beta-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50509806 Open - 10.7270/Q2F194HS
PubChem CID155555958 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)cc1)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/BDB058386/BDB058386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058386/BDB058386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058386/BDB058386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058386/BDB058386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058386/BDB058386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Catenin beta-1
P12830
E3 ligase component 		BindingDB:BDBM50509806 Ki 11000 nM Low DOI: 10.7270/Q2F194HS 1