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BDBM519268

E3L022126
Internal ID: BDB022126
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022126/BDB022126.sdf
Basic Properties
Compound ID
E3L022126
Internal ID
BDB022126
Molecular formula
C21H26N6O2S
Molecular weight
426.546000
Exact mass
426.183795
XLogP
2.7050
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 16667.00000000 nM
1 activity record(s) imported
InChIKey
FGGLGEZNFMVIPG-UHFFFAOYSA-N
SMILES
CCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2COC)CC1
Aliases
BDBM519268 (preferred) 2-{5-(methoxymethyl)-4-[(4-propyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-4-(2-thienyl)pyrimidine (source_name) BDBM519268 (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:BDBM519268 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519268 Open - 10.7270/Q2736V2B
PubChem CID26353456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCN(C(=O)c2cnn(-c3nccc(-c4cccs4)n3)c2COC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022126/BDB022126.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022126/BDB022126.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022126/BDB022126.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022126/BDB022126.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022126/BDB022126.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519268 IC50 >16667 nM Low DOI: 10.7270/Q2736V2B 1