< Back to small molecule database

BDBM576175

E3L028131
Internal ID: BDB028131
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028131/BDB028131.sdf
Basic Properties
Compound ID
E3L028131
Internal ID
BDB028131
Molecular formula
C30H30N2O4
Molecular weight
482.580000
Exact mass
482.220557
XLogP
5.0139
TPSA
79.7300
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
36 / 8
Activity summary
IC50 unknown 0.35000000 nM
1 activity record(s) imported
InChIKey
GJLAVSDHBUDAFE-IDLWRVDWSA-N
SMILES
C[C@@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2
Aliases
BDBM576175 (preferred) (2R)-2-[(8E,17S)-2-oxo-12-oxa-1,14-diazapentacyclo[16.5.3.23,6.213,16.021,25]triaconta-3(30),4,6(29),8,13,15,18(26),19,21(25),27-decaen-17-yl]propanoic acid (source_name) BDBM576175 (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:BDBM576175 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576175 Open - 10.7270/Q21V5J6R
PubChem CID166177970 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C(=O)O)[C@@H]1c2ccc(nc2)OCC/C=C/Cc2ccc(cc2)C(=O)N2CCc3ccc1cc3C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028131/BDB028131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028131/BDB028131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028131/BDB028131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028131/BDB028131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028131/BDB028131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576175 IC50 0.35 nM Very high DOI: 10.7270/Q21V5J6R 1