< Back to small molecule database

BDBM519267

E3L022125
Internal ID: BDB022125
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022125/BDB022125.sdf
Basic Properties
Compound ID
E3L022125
Internal ID
BDB022125
Molecular formula
C20H23N5OS
Molecular weight
381.505000
Exact mass
381.162331
XLogP
4.0586
TPSA
63.9100
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 65249.00000000 nM
1 activity record(s) imported
InChIKey
XQLMEPVVFCRGKS-UHFFFAOYSA-N
SMILES
CCN(CC)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1
Aliases
BDBM519267 (preferred) 5-cyclopropyl-N,N-diethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519267 (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:BDBM519267 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519267 Open - 10.7270/Q2736V2B
PubChem CID25290518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=O)c1cnn(-c2ncc(C)c(-c3cccs3)n2)c1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022125/BDB022125.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022125/BDB022125.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022125/BDB022125.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022125/BDB022125.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022125/BDB022125.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519267 IC50 65249 nM Low DOI: 10.7270/Q2736V2B 1