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BDBM50532963

E3L059676
Internal ID: BDB059676
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059676/BDB059676.sdf
Basic Properties
Compound ID
E3L059676
Internal ID
BDB059676
Molecular formula
C44H51N7O13S3
Molecular weight
982.129000
Exact mass
981.270698
XLogP
3.4752
TPSA
287.0200
HBA / HBD
12 / 7
Rotatable bonds
24
Heavy atoms / rings
67 / 6
Activity summary
Kd unknown 22.00000000 nM
4 activity record(s) imported
InChIKey
SUBCRQHVMPHGLA-WOGPBLNHSA-N
SMILES
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c3ccccc23)cc1
Aliases
BDBM50532963 (preferred) BDBM50532963 (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:BDBM50532963 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50532963 Open - 10.1021/acs.jmedchem.6b00775 PMID: 27409246
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(CC(=O)O)S(=O)(=O)c3ccc(NC(=O)CCCC(=O)NCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059676/BDB059676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059676/BDB059676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059676/BDB059676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059676/BDB059676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059676/BDB059676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50532963 IC50 74 nM High DOI: 10.1021/acs.jmedchem.6b00775
PMID: 27409246 		2 source records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50532963 Kd 22 nM High DOI: 10.1021/acs.jmedchem.6b00775
PMID: 27409246 		2 source records