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US10144731, Example 140

E3L013639
Internal ID: BDB013639
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013639/BDB013639.sdf
Basic Properties
Compound ID
E3L013639
Internal ID
BDB013639
Molecular formula
C23H22ClN5O4S
Molecular weight
499.980000
Exact mass
499.108103
XLogP
3.4440
TPSA
118.2800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
MFYPHSBKCCZZFC-UHFFFAOYSA-N
SMILES
CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1
Aliases
BDBM304984 (preferred) US10144731, Example 140 (source_name) BDBM304984 (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:BDBM304984 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304984 Open - 10.7270/Q25X2C17; 10.1021/acs.jmedchem.9b00279 PMID: 30973731
PubChem CID118170752 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(Cc1cc(C(CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(=O)(=O)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013639/BDB013639.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013639/BDB013639.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013639/BDB013639.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013639/BDB013639.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013639/BDB013639.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304984 IC50 580 nM Moderate DOI: 10.1021/acs.jmedchem.9b00279
PMID: 30973731 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304984 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 1