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BDBM50075489

E3L045363
Internal ID: BDB045363
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB045363/BDB045363.sdf
Basic Properties
Compound ID
E3L045363
Internal ID
BDB045363
Molecular formula
C24H19F3N4O3S
Molecular weight
500.502000
Exact mass
500.112996
XLogP
5.5288
TPSA
89.2900
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
NBIWBABYQYODCS-UHFFFAOYSA-N
SMILES
C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
Aliases
BDBM50075489 (preferred) 2-Prop-2-ynylsulfanyl-4-[3-(trifluoromethyl)anilino]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (source_name) BDBM50075489 (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:BDBM50075489 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50075489 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID118733317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCSc1nc(Nc2cccc(C(F)(F)F)c2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045363/BDB045363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045363/BDB045363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045363/BDB045363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045363/BDB045363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045363/BDB045363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50075489 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		2 source records