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BDBM50525315

E3L059170
Internal ID: BDB059170
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059170/BDB059170.sdf
Basic Properties
Compound ID
E3L059170
Internal ID
BDB059170
Molecular formula
C21H22N4O3S2
Molecular weight
442.566000
Exact mass
442.113333
XLogP
3.3196
TPSA
80.5000
HBA / HBD
9 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
FDNHHFKQNQYEFV-UHFFFAOYSA-N
SMILES
C#CCSc1nc(-c2cc(OC)c(OC)c(OC)c2)c(C#N)c(N2CCSCC2)n1
Aliases
BDBM50525315 (preferred) 2-Prop-2-ynylsulfanyl-4-thiomorpholin-4-yl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50525315 (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:BDBM50525315 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525315 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID155518516 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(N2CCSCC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059170/BDB059170.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059170/BDB059170.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059170/BDB059170.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059170/BDB059170.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059170/BDB059170.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525315 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525315 IC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1