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BDBM576163

E3L028119
Internal ID: BDB028119
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028119/BDB028119.sdf
Basic Properties
Compound ID
E3L028119
Internal ID
BDB028119
Molecular formula
C37H40N4O3
Molecular weight
588.752000
Exact mass
588.310041
XLogP
6.7942
TPSA
88.3200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
NNDJNXMWPVJYFF-ATSPIXAFSA-N
SMILES
Cc1c2ccc3c1nnn3CCCCCCc1ccc3c(c1)C=C(C(=O)N1CCc4ccc(cc4C1)[C@@H]2[C@H](C)C(=O)O)C3C
Aliases
BDBM576163 (preferred) BDBM576163 (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:BDBM576163 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576163 Open - 10.7270/Q21V5J6R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2ccc3c1nnn3CCCCCCc1ccc3c(c1)C=C(C(=O)N1CCc4ccc(cc4C1)[C@@H]2[C@H](C)C(=O)O)C3C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028119/BDB028119.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028119/BDB028119.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028119/BDB028119.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028119/BDB028119.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028119/BDB028119.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576163 IC50 1.1 nM Very high DOI: 10.7270/Q21V5J6R 1