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BDBM519280

E3L022138
Internal ID: BDB022138
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022138/BDB022138.sdf
Basic Properties
Compound ID
E3L022138
Internal ID
BDB022138
Molecular formula
C20H21N5O2S
Molecular weight
395.488000
Exact mass
395.141596
XLogP
3.3514
TPSA
73.1400
HBA / HBD
6 / 0
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
ICEKSARXNLWQHU-UHFFFAOYSA-N
SMILES
C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC
Aliases
BDBM519280 (preferred) N,N-diallyl-5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519280 (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:BDBM519280 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519280 Open - 10.7270/Q2736V2B
PubChem CID42498865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3cccs3)n2)c1COC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022138/BDB022138.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022138/BDB022138.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022138/BDB022138.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022138/BDB022138.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022138/BDB022138.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519280 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1