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Antitumor agent-81

E3L061892
Internal ID: BDB061892
Activity data available Local docking-ready structure
Dock with Q13501
Structure
/e3_file/ligand_db/generated/BDB061892/BDB061892.sdf
Basic Properties
Compound ID
E3L061892
Internal ID
BDB061892
Molecular formula
C19H19N7O3
Molecular weight
393.407000
Exact mass
393.154937
XLogP
2.0677
TPSA
136.2200
HBA / HBD
9 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 1490.00000000 nM
1 activity record(s) imported
InChIKey
SWULRQWLALOGFO-UHFFFAOYSA-N
SMILES
COc1cc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc(OC)c1OC
Aliases
BDBM50588581 (preferred) Antitumor agent-81 (source_name) BDBM50588581 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13501 SQSTM1;ORCA;OSIL
Sequestosome-1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50588581 medium
; target=Sequestosome-1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50588581 Open - 10.7270/Q2ZW1QW0 PMID: 36331508
PubChem CID163214076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-n2cc(-c3ccc4nc(N)nc(N)c4c3)nn2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061892/BDB061892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061892/BDB061892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061892/BDB061892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061892/BDB061892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061892/BDB061892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Sequestosome-1
Q13501
E3 ligase component 		BindingDB:BDBM50588581 Kd 1490 nM Low DOI: 10.7270/Q2ZW1QW0
PMID: 36331508 		1