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BDBM50584176

E3L061586
Internal ID: BDB061586
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB061586/BDB061586.sdf
Basic Properties
Compound ID
E3L061586
Internal ID
BDB061586
Molecular formula
C27H30N8O4S2
Molecular weight
594.723000
Exact mass
594.183143
XLogP
4.0413
TPSA
133.3300
HBA / HBD
13 / 0
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
GHXLFEYDXGGWCS-UHFFFAOYSA-N
SMILES
COc1ccc(CSc2nc(Sc3nnnn3CCN(C)C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1
Aliases
BDBM50584176 (preferred) 4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50584176 (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:BDBM50584176 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584176 Open - 10.1021/acs.jmedchem.1c01207 PMID: 34939411
PubChem CID166631628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CSc2nc(Sc3nnnn3CCN(C)C)c(C#N)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061586/BDB061586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061586/BDB061586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061586/BDB061586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061586/BDB061586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061586/BDB061586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50584176 IC50 13 nM High DOI: 10.1021/acs.jmedchem.1c01207
PMID: 34939411 		1