UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl(dioxo)BLAHtetrone methyl(dioxo)BLAHtetrone

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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 1080 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50136 Z50136 Plasmodium Falciparum (isolate FcB1 / Columbia) 1080 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) 0.63 4.47 -24.11 0 8 0 128 437.429 0 ↓

Analogs

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Popular Name: N-(2-dimethylaminoethyl)-1,1,5,10-tetraoxo-3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinoline-7-carboxamid N-(2-dimethylaminoethyl)-1,1,5,1…

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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) -1.51 0.33 -50.84 2 9 1 127 379.418 4 ↓
Hi High (pH 8-9.5) -1.51 -2.15 -17.13 1 9 0 126 378.41 4 ↓

Analogs

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Popular Name: (1,1,5,10-tetraoxo-3,4-dihydro-2H-[1,4]thiazino[2,3-g]quinolin-7-yl)methyl (1,1,5,10-tetraoxo-3,4-dihydro-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 4170 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 4170 0.28 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) -0.91 3.51 -56.71 1 9 1 124 394.429 6 ↓
Hi High (pH 8-9.5) -0.91 1.04 -19.3 0 9 0 123 393.421 6 ↓

Parameters Provided:

ring.id = 190624
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 = 190624 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=190624&filter.purchasability=annotated

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