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BDBM576172

E3L028128
Internal ID: BDB028128
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB028128/BDB028128.sdf
Basic Properties
Compound ID
E3L028128
Internal ID
BDB028128
Molecular formula
C35H36N6O3
Molecular weight
588.712000
Exact mass
588.284889
XLogP
5.6324
TPSA
106.1400
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
44 / 8
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
IJDQXSQWJLQCRL-KAPSLNKKSA-N
SMILES
Cc1c2n(C)c3ccc(cc13)CC/C=C\CCn1nnc3c(C)c(cnc31)[C@H](CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O
Aliases
BDBM576172 (preferred) BDBM576172 (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:BDBM576172 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576172 Open - 10.7270/Q21V5J6R
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c2n(C)c3ccc(cc13)CC/C=C\CCn1nnc3c(C)c(cnc31)[C@H](CC(=O)O)c1ccc3c(c1)CN(CC3)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028128/BDB028128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028128/BDB028128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028128/BDB028128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028128/BDB028128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028128/BDB028128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM576172 IC50 0.2 nM Very high DOI: 10.7270/Q21V5J6R 1