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BDBM50634531

E3L064455
Internal ID: BDB064455
Activity data available Local docking-ready structure
Dock with Q8NG06
Structure
/e3_file/ligand_db/generated/BDB064455/BDB064455.sdf
Basic Properties
Compound ID
E3L064455
Internal ID
BDB064455
Molecular formula
C21H31N5
Molecular weight
353.514000
Exact mass
353.257946
XLogP
4.1307
TPSA
61.8700
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
EC50 unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
UWOTVDZAKNTYGN-UHFFFAOYSA-N
SMILES
CNc1nc(NCC2CCNCC2)c2cc(C3CCCCC3)ccc2n1
Aliases
BDBM50634531 (preferred) 6-cyclohexyl-2-N-methyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine (source_name) BDBM50634531 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NG06 TRIM58
E3 ubiquitin-protein ligase TRIM58		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634531 medium
; target=E3 ubiquitin-protein ligase TRIM58
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634531 Open - 10.1021/acsmedchemlett.3c00259 PMID: 38116426
PubChem CID172455446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(NCC2CCNCC2)c2cc(C3CCCCC3)ccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064455/BDB064455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064455/BDB064455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064455/BDB064455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064455/BDB064455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064455/BDB064455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase TRIM58
Q8NG06
E3 ligase component 		BindingDB:BDBM50634531 EC50 6600 nM Low DOI: 10.1021/acsmedchemlett.3c00259
PMID: 38116426 		1