UCSF

ZINC01038692

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 33 Yes

Popular Name: N1-(4-chlorophenyl)-2-[(4-{5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-2-thienyl}pyrimidin-2-yl)thio]acetamide N1-(4-chlorophenyl)-2-[(4-{5-[1-…

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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) 5.81 -0.45 -15.28 1 6 0 72 509.966 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 10000 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
R1A_CVHSA P0C6U8 SARS Coronavirus 3C-like Proteinase, Cvhsa 10000 0.21 Binding ≤ 10μM

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

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