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BDBM519270

E3L022128
Internal ID: BDB022128
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022128/BDB022128.sdf
Basic Properties
Compound ID
E3L022128
Internal ID
BDB022128
Molecular formula
C19H23N5OS
Molecular weight
369.494000
Exact mass
369.162331
XLogP
3.7835
TPSA
72.7000
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
GHTNFCNQZUHGFF-UHFFFAOYSA-N
SMILES
Cc1cnc(-n2ncc(C(=O)NCCC(C)C)c2C)nc1-c1cccs1
Aliases
BDBM519270 (preferred) 5-methyl-N-(3-methylbutyl)-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazole-4-carboxamide (source_name) BDBM519270 (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:BDBM519270 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519270 Open - 10.7270/Q2736V2B
PubChem CID25290228 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cnc(-n2ncc(C(=O)NCCC(C)C)c2C)nc1-c1cccs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022128/BDB022128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022128/BDB022128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022128/BDB022128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022128/BDB022128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022128/BDB022128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519270 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1