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BDBM519283

E3L022141
Internal ID: BDB022141
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022141/BDB022141.sdf
Basic Properties
Compound ID
E3L022141
Internal ID
BDB022141
Molecular formula
C19H23N5OS
Molecular weight
369.494000
Exact mass
369.162331
XLogP
3.8797
TPSA
63.9100
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
SHUOWBYJQPNDOD-UHFFFAOYSA-N
SMILES
CCCCN(C)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C
Aliases
BDBM519283 (preferred) N-butyl-N,5-dimethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519283 (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:BDBM519283 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519283 Open - 10.7270/Q2736V2B
PubChem CID26330184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022141/BDB022141.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022141/BDB022141.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022141/BDB022141.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022141/BDB022141.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022141/BDB022141.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519283 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1