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BDBM50539551

E3L059864
Internal ID: BDB059864
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB059864/BDB059864.sdf
Basic Properties
Compound ID
E3L059864
Internal ID
BDB059864
Molecular formula
C34H40N4O3
Molecular weight
552.719000
Exact mass
552.310041
XLogP
6.4345
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 0.88000000 nM
1 activity record(s) imported
InChIKey
QSSFMHWXECOYDW-JTSJOTPCSA-N
SMILES
CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C
Aliases
BDBM50539551 (preferred) (2S)-2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoic acid (source_name) BDBM50539551 (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:BDBM50539551 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50539551 Open - 10.1016/j.bmcl.2019.126852 PMID: 31898999
PubChem CID135264076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C(=O)O)[C@@H](c1ccc2c(c1)CN(C(=O)c1c(C)c(C)cc(C)c1C)CC2)c1ccc2c(nnn2CC)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059864/BDB059864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059864/BDB059864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059864/BDB059864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059864/BDB059864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059864/BDB059864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50539551 Kd 0.88 nM Very high DOI: 10.1016/j.bmcl.2019.126852
PMID: 31898999 		1