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BDBM50516756

E3L058802
Internal ID: BDB058802
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058802/BDB058802.sdf
Basic Properties
Compound ID
E3L058802
Internal ID
BDB058802
Molecular formula
C30H27N3O7S
Molecular weight
573.627000
Exact mass
573.156971
XLogP
4.7174
TPSA
149.0300
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
GWGHXMQAORFPHV-MHZLTWQESA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc23)cc1
Aliases
BDBM50516756 (preferred) (2S)-2-[[4-[carboxymethyl-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]-3-(1H-indol-3-yl)propanoic acid (source_name) BDBM50516756 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50516756 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50516756 Open - 10.1021/acs.jmedchem.9b00818 PMID: 31283229
PubChem CID155528969 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058802/BDB058802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058802/BDB058802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058802/BDB058802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058802/BDB058802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058802/BDB058802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50516756 IC50 590 nM Moderate DOI: 10.1021/acs.jmedchem.9b00818
PMID: 31283229 		1