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BDBM50584847

E3L061673
Internal ID: BDB061673
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB061673/BDB061673.sdf
Basic Properties
Compound ID
E3L061673
Internal ID
BDB061673
Molecular formula
C28H31N5O6S2
Molecular weight
597.719000
Exact mass
597.171576
XLogP
1.7591
TPSA
148.9100
HBA / HBD
9 / 2
Rotatable bonds
4
Heavy atoms / rings
41 / 4
Activity summary
Kd unknown 59000.00000000 nM
1 activity record(s) imported
InChIKey
RPKQCRNTSPMMMI-ZLNRFVROSA-N
SMILES
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C#N)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O
Aliases
BDBM50584847 (preferred) BDBM50584847 (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:BDBM50584847 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584847 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 CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3ccc(C#N)s3)c2CSC[C@H](C(=O)N(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061673/BDB061673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061673/BDB061673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061673/BDB061673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061673/BDB061673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061673/BDB061673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50584847 Kd 59000 nM Low DOI: 10.1021/acs.jmedchem.1c01975
PMID: 35108001 		1