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Dutasteride

E3L053187
Internal ID: BDB053187
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB053187/BDB053187.sdf
Basic Properties
Compound ID
E3L053187
Internal ID
BDB053187
Molecular formula
C27H30F6N2O2
Molecular weight
528.537000
Exact mass
528.221148
XLogP
6.5761
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 2810.00000000 nM
1 activity record(s) imported
InChIKey
JWJOTENAMICLJG-QWBYCMEYSA-N
SMILES
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
Aliases
BDBM50340481 (preferred) Dutasteride (source_name) BDBM50340481 (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:BDBM50340481 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50340481 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID6918296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053187/BDB053187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053187/BDB053187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053187/BDB053187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053187/BDB053187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053187/BDB053187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50340481 IC50 2810 nM Low DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1