UCSF

ZINC00752213

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 26 No

Popular Name: Cc1ccccc1N2C(=O)/C(=C\c3c[nH]c4c3cccc4)/C(=O)NC2=S Cc1ccccc1N2C(=O)/C(=C\c3c[nH]c4c…

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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) 2.74 -1.32 -11.77 2 5 0 70 361.426 2 ↓

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 1800 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TNR1A_HUMAN P19438 Tumor Necrosis Factor Receptor R1, Human 1800 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TNF signaling

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