< Back to small molecule database

BDBM50525326

E3L059181
Internal ID: BDB059181
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059181/BDB059181.sdf
Basic Properties
Compound ID
E3L059181
Internal ID
BDB059181
Molecular formula
C21H22N4O4S
Molecular weight
426.498000
Exact mass
426.136176
XLogP
2.6030
TPSA
89.7300
HBA / HBD
9 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
CFRNUWNYMPPPCX-UHFFFAOYSA-N
SMILES
C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCOCC2)n1
Aliases
BDBM50525326 (preferred) 4-Morpholin-4-yl-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50525326 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50525326 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525326 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID155563327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCOCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059181/BDB059181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059181/BDB059181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059181/BDB059181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059181/BDB059181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059181/BDB059181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525326 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		2 source records