UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3Z)-5-chloro-3-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methylene]indolin-2-one (3Z)-5-chloro-3-[[3-[(7-chloro-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 200 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 200 0.33 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) 4.61 8.36 -42.25 4 5 1 71 414.316 6 ↓
Hi High (pH 8-9.5) 4.61 7.88 -16.46 3 5 0 70 413.308 6 ↓

Analogs

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Popular Name: (3Z)-6-chloro-3-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methylene]indolin-2-one (3Z)-6-chloro-3-[[3-[(7-chloro-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 180 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 180 0.34 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) 4.61 8.36 -44.21 4 5 1 71 414.316 6 ↓
Hi High (pH 8-9.5) 4.61 7.86 -17.89 3 5 0 70 413.308 6 ↓
Hi High (pH 8-9.5) 4.61 7.95 -16.99 3 5 0 70 413.308 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-7-chloro-3-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methylene]indolin-2-one (3Z)-7-chloro-3-[[3-[(7-chloro-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 170 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 170 0.34 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) 4.58 8.34 -45.26 4 5 1 71 414.316 6 ↓
Hi High (pH 8-9.5) 4.58 7.84 -19.22 3 5 0 70 413.308 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-3-[[3-[(7-chloro-4-quinolyl)amino]propylamino]methylene]indolin-2-one (3Z)-3-[[3-[(7-chloro-4-quinolyl…

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 420 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 420 0.33 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) 3.95 7.85 -43.3 4 5 1 71 379.871 6 ↓
Hi High (pH 8-9.5) 3.95 7.34 -18.05 3 5 0 70 378.863 6 ↓
Hi High (pH 8-9.5) 3.95 7.43 -16.75 3 5 0 70 378.863 6 ↓

Parameters Provided:

ring.id = 471602
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 = 471602 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471602&filter.purchasability=annotated

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