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BDBM50525316

E3L059171
Internal ID: BDB059171
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059171/BDB059171.sdf
Basic Properties
Compound ID
E3L059171
Internal ID
BDB059171
Molecular formula
C22H18N4O3S2
Molecular weight
450.545000
Exact mass
450.082032
XLogP
4.3126
TPSA
90.1500
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 2500.00000000 nM
2 activity record(s) imported
InChIKey
ROUHBGMNMDWJII-UHFFFAOYSA-N
SMILES
C#CCSc1nc(Sc2ccccn2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
Aliases
BDBM50525316 (preferred) 2-Prop-2-ynylsulfanyl-4-pyridin-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50525316 (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:BDBM50525316 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525316 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID155546674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCSc1nc(Sc2ccccn2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059171/BDB059171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059171/BDB059171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059171/BDB059171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059171/BDB059171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059171/BDB059171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525316 IC50 >2500 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525316 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1