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BDBM50639197

E3L064803
Internal ID: BDB064803
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064803/BDB064803.sdf
Basic Properties
Compound ID
E3L064803
Internal ID
BDB064803
Molecular formula
C57H87N13O21
Molecular weight
1290.393000
Exact mass
1289.613947
XLogP
-4.8565
TPSA
558.6400
HBA / HBD
18 / 18
Rotatable bonds
25
Heavy atoms / rings
91 / 2
Activity summary
Kd unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
OIVYZCPDIQLCJS-IFDADTEJSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O
Aliases
BDBM50639197 (preferred) H-Lys(1)-Leu-Asp-Glu-Glu-Thr-Gly-Glu-gGlu(1)-Phe-Leu-NH2 (source_name) BDBM50639197 (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:BDBM50639197 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639197 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC1=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064803/BDB064803.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064803/BDB064803.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064803/BDB064803.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064803/BDB064803.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064803/BDB064803.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639197 Kd 71 nM High DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1