UCSF
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Popular Name: 2-(4-methylpiperazin-1-yl)-N4-[4-(trifluoromethoxy)phenyl]-N6-[1-[3-(trifluoromethyl)phenyl]imidazol 2-(4-methylpiperazin-1-yl)-N4-[4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50136-1-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #1 Of 3), Other Other 50 0.25 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 95 0.24 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 88 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 120 0.24 Functional ≤ 10μM
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 50 0.25 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 88 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) 7.02 20.07 -92.6 4 9 2 86 580.537 9 ↓
Hi High (pH 8-9.5) 7.02 17.71 -32.61 3 9 1 85 579.529 9 ↓
Mid Mid (pH 6-8) 7.02 20.7 -178.93 5 9 3 87 581.545 9 ↓

Parameters Provided:

ring.id = 40083
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 = 40083 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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