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BDBM519276

E3L022134
Internal ID: BDB022134
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022134/BDB022134.sdf
Basic Properties
Compound ID
E3L022134
Internal ID
BDB022134
Molecular formula
C21H26N6OS
Molecular weight
410.547000
Exact mass
410.188880
XLogP
3.1738
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
QVGPLURRDKGYDC-UHFFFAOYSA-N
SMILES
Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C)nc1-c1cccs1
Aliases
BDBM519276 (preferred) 2-{4-[(4-isopropyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-5-methyl-4-(2-thienyl)pyrimidine (source_name) BDBM519276 (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:BDBM519276 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519276 Open - 10.7270/Q2736V2B
PubChem CID42406160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-n2ncc(C(=O)N3CCN(C(C)C)CC3)c2C)nc1-c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022134/BDB022134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022134/BDB022134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022134/BDB022134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022134/BDB022134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022134/BDB022134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519276 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1