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BDBM50547572

E3L060279
Internal ID: BDB060279
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB060279/BDB060279.sdf
Basic Properties
Compound ID
E3L060279
Internal ID
BDB060279
Molecular formula
C67H107FN22O22S
Molecular weight
1623.790000
Exact mass
1622.763502
XLogP
-8.4263
TPSA
683.6700
HBA / HBD
24 / 22
Rotatable bonds
33
Heavy atoms / rings
113 / 4
Activity summary
IC50 unknown 3.60000000 nM
1 activity record(s) imported
InChIKey
VFKIEVQVPWNJAJ-QPWXORFJSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=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]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
Aliases
BDBM50547572 (preferred) BDBM50547572 (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:BDBM50547572 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50547572 Open - 10.1016/j.bmc.2020.115738 PMID: 33065433
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](CS)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=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]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060279/BDB060279.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060279/BDB060279.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060279/BDB060279.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060279/BDB060279.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060279/BDB060279.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50547572 IC50 3.6 nM Very high DOI: 10.1016/j.bmc.2020.115738
PMID: 33065433 		1