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US10144731, Example 261

E3L013616
Internal ID: BDB013616
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013616/BDB013616.sdf
Basic Properties
Compound ID
E3L013616
Internal ID
BDB013616
Molecular formula
C30H31BrN4O4S
Molecular weight
623.573000
Exact mass
622.124939
XLogP
5.5162
TPSA
105.3900
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
ZHMFLGKJTRLMKZ-UHFFFAOYSA-N
SMILES
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2CC(C)Cc4ccc(Br)cc4S2(=O)=O)CC3)ccc2c1nnn2C
Aliases
BDBM304957 (preferred) US10144731, Example 261 (source_name) BDBM304957 (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:BDBM304957 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304957 Open - 10.7270/Q25X2C17
PubChem CID118170640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2CC(C)Cc4ccc(Br)cc4S2(=O)=O)CC3)ccc2c1nnn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013616/BDB013616.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013616/BDB013616.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013616/BDB013616.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013616/BDB013616.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013616/BDB013616.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304957 IC50 550 nM Moderate DOI: 10.7270/Q25X2C17 2 source records