UCSF

ZINC13487545

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 20 No

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

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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) 2.36 9.27 -6.69 0 4 0 44 373.297 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 4500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TNR1A_HUMAN P19438 Tumor Necrosis Factor Receptor R1, Human 4500 0.37 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.