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BDBM50462207

E3L057109
Internal ID: BDB057109
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB057109/BDB057109.sdf
Basic Properties
Compound ID
E3L057109
Internal ID
BDB057109
Molecular formula
C54H69F4N11O18S2
Molecular weight
1300.331000
Exact mass
1299.419959
XLogP
-2.1945
TPSA
457.4300
HBA / HBD
17 / 14
Rotatable bonds
15
Heavy atoms / rings
89 / 5
Activity summary
Ki unknown 62.00000000 nM
1 activity record(s) imported
InChIKey
ZPQDUURKVXWYLY-CCOIYPFGSA-N
SMILES
CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)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]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
Aliases
BDBM50462207 (preferred) BDBM50462207 (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:BDBM50462207 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50462207 Open - 10.1016/j.bmcl.2018.03.003 PMID: 29534931
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@H]1CSc2c(F)c(F)c(c(F)c2F)SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)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]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057109/BDB057109.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057109/BDB057109.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057109/BDB057109.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057109/BDB057109.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057109/BDB057109.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50462207 Ki 62 nM High DOI: 10.1016/j.bmcl.2018.03.003
PMID: 29534931 		1