UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40872294
40872294
40872296
40872296
34465363
34465363
34465365
34465365
6581919
6581919

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

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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

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 13.95 -22.49 4 6 0 83 484.654 6 ↓

Analogs

40872296
40872296
34465363
34465363
34465365
34465365
6581919
6581919
6582182
6582182

Draw Identity 99% 90% 80% 70%

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-…

Find On: PubMed — Wikipedia — Google

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

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 ↓

Analogs

34465363
34465363
34465365
34465365
6581919
6581919
6582182
6582182

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 -22.54 4 6 0 83 484.654 6 ↓

Parameters Provided:

ring.id = 519097
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 519097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=519097&filter.purchasability=annotated

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