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(2R,4S)-Ketoconazole

E3L000096
Internal ID: BDB000096
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB000096/BDB000096.sdf
Basic Properties
Compound ID
E3L000096
Internal ID
BDB000096
Molecular formula
C26H28Cl2N4O4
Molecular weight
531.440000
Exact mass
530.148761
XLogP
4.2058
TPSA
69.0600
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 1670.00000000 nM
1 activity record(s) imported
InChIKey
XMAYWYJOQHXEEK-OZXSUGGESA-N
SMILES
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
Aliases
BDBM8610 (preferred) (2R,4S)-Ketoconazole (source_name) BDBM8610 (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:BDBM8610 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM8610 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID456201 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000096/BDB000096.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000096/BDB000096.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000096/BDB000096.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000096/BDB000096.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000096/BDB000096.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM8610 IC50 1670 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1