UCSF

ZINC00503641

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 20 No

Popular Name: 1,3-diethyl-5-[(5-methyl-2-thienyl)methylene]-2-thioxo-hexahydropyrimidine-4,6-quinone 1,3-diethyl-5-[(5-methyl-2-thien…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.64 9.34 -6.72 0 4 0 44 308.428 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TNR1A-1-E Tumor Necrosis Factor Receptor R1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TNR1A_HUMAN P19438 Tumor Necrosis Factor Receptor R1, Human 3400 0.38 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TNF signaling

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.