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BDBM50525340

E3L059195
Internal ID: BDB059195
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB059195/BDB059195.sdf
Basic Properties
Compound ID
E3L059195
Internal ID
BDB059195
Molecular formula
C22H18N8O2S2
Molecular weight
490.574000
Exact mass
490.099414
XLogP
2.5463
TPSA
126.6200
HBA / HBD
11 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 666.00000000 nM
2 activity record(s) imported
InChIKey
WGDNPPLGSJFDRR-UHFFFAOYSA-N
SMILES
C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
Aliases
BDBM50525340 (preferred) 4-[1-[2-(Dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-6-(2-oxochromen-6-yl)-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile (source_name) BDBM50525340 (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:BDBM50525340 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50525340 Open - 10.1021/acs.jmedchem.9b00003 PMID: 31157974
PubChem CID155531559 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059195/BDB059195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059195/BDB059195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059195/BDB059195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059195/BDB059195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059195/BDB059195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525340 IC50 815 nM Moderate DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50525340 IC50 666 nM Moderate DOI: 10.1021/acs.jmedchem.9b00003
PMID: 31157974 		1