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example 8 (cis racemate) [WO2017060855A1]

E3L058925
Internal ID: BDB058925
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB058925/BDB058925.sdf
Basic Properties
Compound ID
E3L058925
Internal ID
BDB058925
Molecular formula
C28H37N3O3
Molecular weight
463.622000
Exact mass
463.283492
XLogP
5.9029
TPSA
75.4300
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
Kd unknown 2.30000000 nM
6 activity record(s) imported
InChIKey
UHBPMQISVQNVGD-PDOMDSBESA-N
SMILES
CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1
Aliases
BDBM50519234 (preferred) example 8 (cis racemate) [WO2017060855A1] (source_name) BDBM50519234 (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:BDBM50519234 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50519234 Open - 10.1021/acs.jmedchem.9b00723; 10.1021/acsmedchemlett.9b00631 PMID: 31411465; 32292559
PubChem CID139030534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC1CCCN1C(=O)[C@@H]1CCC[C@H](c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058925/BDB058925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058925/BDB058925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058925/BDB058925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058925/BDB058925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058925/BDB058925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 IC50 63 nM High DOI: 10.1021/acsmedchemlett.9b00631
PMID: 32292559 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 IC50 63 nM High DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 EC50 10000 nM Low DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 Kd 19 nM High DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 Kd 2.3 nM Very high DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50519234 Ki 13 nM High DOI: 10.1021/acs.jmedchem.9b00723
PMID: 31411465 		1