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BDBM50547110

E3L060202
Internal ID: BDB060202
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060202/BDB060202.sdf
Basic Properties
Compound ID
E3L060202
Internal ID
BDB060202
Molecular formula
C29H32N4O6S
Molecular weight
564.664000
Exact mass
564.204256
XLogP
4.2538
TPSA
123.8500
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 < 15.00000000 nM
1 activity record(s) imported
InChIKey
MRYIPUMZWGMXRK-XXBNENTESA-N
SMILES
COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CC[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2c1nnn2C
Aliases
BDBM50547110 (preferred) BDBM50547110 (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:BDBM50547110 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547110 Open - 10.1021/acs.jmedchem.0c01116 PMID: 32902980
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3CC[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060202/BDB060202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060202/BDB060202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060202/BDB060202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060202/BDB060202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060202/BDB060202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547110 IC50 <15 nM High DOI: 10.1021/acs.jmedchem.0c01116
PMID: 32902980 		1