< Back to small molecule database

BDBM50584171

E3L061581
Internal ID: BDB061581
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061581/BDB061581.sdf
Basic Properties
Compound ID
E3L061581
Internal ID
BDB061581
Molecular formula
C27H29N7O3S2
Molecular weight
563.709000
Exact mass
563.177330
XLogP
5.3056
TPSA
120.8600
HBA / HBD
11 / 0
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 1220.00000000 nM
1 activity record(s) imported
InChIKey
IZXGYGPMTKTJOP-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCc3ccc(C(C)(C)C)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
Aliases
BDBM50584171 (preferred) 2-[(4-Tert-butylphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584171 (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:BDBM50584171 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584171 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166633798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCc3ccc(C(C)(C)C)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061581/BDB061581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061581/BDB061581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061581/BDB061581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061581/BDB061581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061581/BDB061581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584171 IC50 1220 nM Low DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1