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BDBM50584151

E3L061561
Internal ID: BDB061561
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061561/BDB061561.sdf
Basic Properties
Compound ID
E3L061561
Internal ID
BDB061561
Molecular formula
C28H26N4O4S
Molecular weight
514.607000
Exact mass
514.167476
XLogP
6.0856
TPSA
98.5200
HBA / HBD
9 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
OBQUHQMHDKVEEW-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2nc(SCc3ccccc3)nc(-c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1
Aliases
BDBM50584151 (preferred) 2-Benzylsulfanyl-4-(4-methoxyanilino)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584151 (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:BDBM50584151 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584151 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166626083 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2nc(SCc3ccccc3)nc(-c3cc(OC)c(OC)c(OC)c3)c2C#N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061561/BDB061561.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061561/BDB061561.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061561/BDB061561.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061561/BDB061561.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061561/BDB061561.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584151 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1