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BDBM50525342

E3L059197
Internal ID: BDB059197
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059197/BDB059197.sdf
Basic Properties
Compound ID
E3L059197
Internal ID
BDB059197
Molecular formula
C24H16ClN7S3
Molecular weight
534.095000
Exact mass
533.031784
XLogP
6.2085
TPSA
93.1700
HBA / HBD
9 / 0
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
RUVNQCCAHODAIY-UHFFFAOYSA-N
SMILES
N#Cc1c(Sc2nccs2)nc(SCc2cn(Cc3ccccc3)nn2)nc1-c1ccc(Cl)cc1
Aliases
BDBM50525342 (preferred) 2-[(1-Benzyltriazol-4-yl)methylsulfanyl]-4-(4-chlorophenyl)-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile (source_name) BDBM50525342 (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:BDBM50525342 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525342 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID155536549 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(Sc2nccs2)nc(SCc2cn(Cc3ccccc3)nn2)nc1-c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059197/BDB059197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059197/BDB059197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059197/BDB059197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059197/BDB059197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059197/BDB059197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525342 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		2 source records