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BDBM50584166

E3L061576
Internal ID: BDB061576
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061576/BDB061576.sdf
Basic Properties
Compound ID
E3L061576
Internal ID
BDB061576
Molecular formula
C24H20F3N7O3S2
Molecular weight
575.598000
Exact mass
575.102114
XLogP
5.0269
TPSA
120.8600
HBA / HBD
11 / 0
Rotatable bonds
9
Heavy atoms / rings
39 / 4
Activity summary
IC50 unknown 29.00000000 nM
1 activity record(s) imported
InChIKey
CEMAPPGDKORLJQ-UHFFFAOYSA-N
SMILES
COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC
Aliases
BDBM50584166 (preferred) 4-(1-Methyltetrazol-5-yl)sulfanyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584166 (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:BDBM50584166 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584166 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166634535 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2nc(SCc3ccc(C(F)(F)F)cc3)nc(Sc3nnnn3C)c2C#N)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061576/BDB061576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061576/BDB061576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061576/BDB061576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061576/BDB061576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061576/BDB061576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584166 IC50 29 nM High DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1