UCSF

ZINC40872294

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 34 No

Popular Name: (3R)-3-[4-[(3S)-2-carbamothioyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazol (3R)-3-[4-[(3S)-2-carbamothioyl-…

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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) 4.82 13.97 -16.73 4 6 0 83 484.654 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 1570 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 1570 0.24 Functional ≤ 10μM

Rings

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