UCSF
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Analogs

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Popular Name: N'-(5-chloro-2-cyano-pyrimidin-4-yl)-N'-isobutyl-2-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]pheny N'-(5-chloro-2-cyano-pyrimidin-4…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 253 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 253 0.27 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) 3.60 11.79 -42.55 2 8 1 90 485.056 8 ↓
Hi High (pH 8-9.5) 3.60 9.41 -10.23 1 8 0 88 484.048 8 ↓

Analogs

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Popular Name: N'-(5-bromo-2-cyano-pyrimidin-4-yl)-N'-isobutyl-2-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl N'-(5-bromo-2-cyano-pyrimidin-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 236 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 236 0.27 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) 3.73 12.32 -42.28 2 8 1 90 529.507 8 ↓
Hi High (pH 8-9.5) 3.73 9.94 -9.06 1 8 0 88 528.499 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(5-chloro-2-cyano-pyrimidin-4-yl)-N'-isobutyl-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetohy N'-(5-chloro-2-cyano-pyrimidin-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 43 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 43 0.32 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) 2.62 11.14 -40.18 2 8 1 90 457.002 8 ↓
Hi High (pH 8-9.5) 2.62 8.77 -11.39 1 8 0 88 455.994 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-(5-chloro-2-cyano-pyrimidin-4-yl)-N'-isobutyl-2-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]acetohy N'-(5-chloro-2-cyano-pyrimidin-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 41 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 41 0.30 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) 3.50 12.72 -39.61 2 8 1 90 485.056 10 ↓
Hi High (pH 8-9.5) 3.50 10.64 -11.29 1 8 0 88 484.048 10 ↓

Parameters Provided:

ring.id = 192316
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 = 192316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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