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BDBM519288

E3L022146
Internal ID: BDB022146
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022146/BDB022146.sdf
Basic Properties
Compound ID
E3L022146
Internal ID
BDB022146
Molecular formula
C20H26N6OS
Molecular weight
398.536000
Exact mass
398.188880
XLogP
3.0168
TPSA
75.9400
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
MBSKHCCMAGMXHT-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2cccs2)n1
Aliases
BDBM519288 (preferred) N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519288 (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:BDBM519288 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519288 Open - 10.7270/Q2736V2B
PubChem CID42396998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)NCC(C)(C)CN(C)C)cnn1-c1nccc(-c2cccs2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022146/BDB022146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022146/BDB022146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022146/BDB022146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022146/BDB022146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022146/BDB022146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519288 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1