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BDBM50584859

E3L061685
Internal ID: BDB061685
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061685/BDB061685.sdf
Basic Properties
Compound ID
E3L061685
Internal ID
BDB061685
Molecular formula
C31H36N4O9S
Molecular weight
640.715000
Exact mass
640.220300
XLogP
1.5327
TPSA
171.6500
HBA / HBD
9 / 3
Rotatable bonds
6
Heavy atoms / rings
45 / 4
Activity summary
Kd unknown 36.00000000 nM
2 activity record(s) imported
InChIKey
LPYVFVOKPKLPHQ-SDHSZQHLSA-N
SMILES
COc1cc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)ccc1C(=O)O
Aliases
BDBM50584859 (preferred) BDBM50584859 (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:BDBM50584859 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584859 Open - 10.1021/acs.jmedchem.1c01975 PMID: 35108001
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cccc3c2CSC[C@H](C(=O)N(C)C)NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(C)=O)COC3=O)ccc1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061685/BDB061685.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061685/BDB061685.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061685/BDB061685.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061685/BDB061685.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061685/BDB061685.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584859 Kd 36 nM High DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584859 Kd 132 nM Moderate DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1