< Back to small molecule database

BDBM519282

E3L022140
Internal ID: BDB022140
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022140/BDB022140.sdf
Basic Properties
Compound ID
E3L022140
Internal ID
BDB022140
Molecular formula
C19H23N5OS
Molecular weight
369.494000
Exact mass
369.162331
XLogP
3.7356
TPSA
63.9100
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
XBUZFKNOGODEAY-UHFFFAOYSA-N
SMILES
Cc1cnc(-n2ncc(C(=O)N(C)CC(C)C)c2C)nc1-c1cccs1
Aliases
BDBM519282 (preferred) N-isobutyl-N,5-dimethyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519282 (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:BDBM519282 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519282 Open - 10.7270/Q2736V2B
PubChem CID26360082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-n2ncc(C(=O)N(C)CC(C)C)c2C)nc1-c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022140/BDB022140.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022140/BDB022140.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022140/BDB022140.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022140/BDB022140.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022140/BDB022140.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519282 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1