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BDBM50540618

E3L059949
Internal ID: BDB059949
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059949/BDB059949.sdf
Basic Properties
Compound ID
E3L059949
Internal ID
BDB059949
Molecular formula
C26H27N3O6
Molecular weight
477.517000
Exact mass
477.189986
XLogP
1.2912
TPSA
130.2400
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 2500.00000000 nM
2 activity record(s) imported
InChIKey
XWMQKSXJPOIISN-IOMROCGXSA-N
SMILES
NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O
Aliases
BDBM50540618 (preferred) BDBM50540618 (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:BDBM50540618 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50540618 Open - 10.1021/acsmedchemlett.9b00594; 10.7270/Q2B85DBT PMID: 32435379; 32668381
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@H]1CC[C@H]1C(=O)N1CCc2c(OCCO)cccc2[C@H]1CN1C(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059949/BDB059949.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059949/BDB059949.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059949/BDB059949.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059949/BDB059949.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059949/BDB059949.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50540618 IC50 2545 nM Low DOI: 10.1021/acsmedchemlett.9b00594
PMID: 32435379 		1
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50540618 IC50 2500 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1