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US20250296939, Example 71

E3L041433
Internal ID: BDB041433
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB041433/BDB041433.sdf
Basic Properties
Compound ID
E3L041433
Internal ID
BDB041433
Molecular formula
C29H31N7O3S
Molecular weight
557.680000
Exact mass
557.220909
XLogP
4.3970
TPSA
128.8700
HBA / HBD
10 / 4
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
XQQYTBIYMVUOOU-UHFFFAOYSA-N
SMILES
Cc1c(C(CC(=O)O)c2cc(CN3Cc4nc(N)ccc4OC4(CC4)C3)c3sccc3c2)cnc2c1NNN2C
Aliases
BDBM773680 (preferred) US20250296939, Example 71 (source_name) BDBM773680 (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:BDBM773680 medium
; target=NAD(P)H dehydrogenase [quinone] 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM773680 Open - 10.7270/Q24J0KXH
PubChem CID177273853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(CC(=O)O)c2cc(CN3Cc4nc(N)ccc4OC4(CC4)C3)c3sccc3c2)cnc2c1NNN2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041433/BDB041433.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041433/BDB041433.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041433/BDB041433.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041433/BDB041433.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041433/BDB041433.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
NAD(P)H dehydrogenase [quinone] 1
Q14145
E3 ligase component 		BindingDB:BDBM773680 IC50 20 nM High DOI: 10.7270/Q24J0KXH 1