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BDBM50321036

E3L052549
Internal ID: BDB052549
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB052549/BDB052549.sdf
Basic Properties
Compound ID
E3L052549
Internal ID
BDB052549
Molecular formula
C30H33N5O3
Molecular weight
511.626000
Exact mass
511.258340
XLogP
5.9847
TPSA
95.0600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 10.00000000 nM
1 activity record(s) imported
InChIKey
VZVCHNYRESPRBX-AFWDCEBSSA-N
SMILES
C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1
Aliases
BDBM50321036 (preferred) 1-[3-[3-[(1S)-1-cyclohexylethoxy]phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (source_name) BDBM50321036 (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:BDBM50321036 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50321036 Open - 10.7270/Q2B85DBT PMID: 32668381
PubChem CID126754132 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Oc1cccc(-c2cccc(-n3ncc(C(=O)O)c3[C@@H]3C[C@H]3c3cn(C)nn3)c2)c1)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052549/BDB052549.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052549/BDB052549.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052549/BDB052549.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052549/BDB052549.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052549/BDB052549.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50321036 IC50 10 nM Very high DOI: 10.7270/Q2B85DBT
PMID: 32668381 		1