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US10144731, Example 15

E3L013401
Internal ID: BDB013401
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB013401/BDB013401.sdf
Basic Properties
Compound ID
E3L013401
Internal ID
BDB013401
Molecular formula
C29H33N5O5S
Molecular weight
563.680000
Exact mass
563.220240
XLogP
3.9227
TPSA
117.8600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
ORCXIWDDBGRHOT-UHFFFAOYSA-N
SMILES
CCN1CCN(Cc2cc(C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2ccccc21
Aliases
BDBM304729 (preferred) US10144731, Example 15 (source_name) BDBM304729 (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:BDBM304729 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM304729 Open - 10.7270/Q25X2C17
PubChem CID122653399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN1CCN(Cc2cc(C(CC(=O)O)c3cc(OC)c4c(c3)nnn4C)ccc2C)S(=O)(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013401/BDB013401.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013401/BDB013401.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013401/BDB013401.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013401/BDB013401.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013401/BDB013401.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM304729 IC50 55 nM High DOI: 10.7270/Q25X2C17 1