< Back to small molecule database

BDBM576179

E3L028135
Internal ID: BDB028135
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028135/BDB028135.sdf
Basic Properties
Compound ID
E3L028135
Internal ID
BDB028135
Molecular formula
C36H36N4O3
Molecular weight
572.709000
Exact mass
572.278741
XLogP
6.8145
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
43 / 10
Activity summary
IC50 unknown 0.25000000 nM
1 activity record(s) imported
InChIKey
UQQGUFIGHZMUGD-JGCGQSQUSA-N
SMILES
Cc1c2ccc3c1nnn3CCCCCCc1ccc(c3ccccc13)C(=O)N1CCc3ccc(cc3C1)[C@H]2CC(=O)O
Aliases
BDBM576179 (preferred) BDBM576179 (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:BDBM576179 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576179 Open - 10.7270/Q21V5J6R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc3c1nnn3CCCCCCc1ccc(c3ccccc13)C(=O)N1CCc3ccc(cc3C1)[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028135/BDB028135.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028135/BDB028135.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028135/BDB028135.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028135/BDB028135.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028135/BDB028135.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576179 IC50 0.25 nM Very high DOI: 10.7270/Q21V5J6R 1