UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1564202
1564202
4081757
4081757

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Popular Name: (1R,3aS,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-1-isopropenyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10 (1R,3aS,5aR,5bR,7aS,11aR,11bR,13…

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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) 8.14 13.79 -4.24 0 1 0 17 424.713 1 ↓

Analogs

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Popular Name: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-[1-[[2-(4-hydroxyphenyl)ethylamino]met (1R,3aS,5aR,5bR,7aR,11aR,11bR,13…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-3-O A375 (cluster #3 Of 3), Other Other 6000 0.17 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 4000 0.18 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6000 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 6000 0.17 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 4000 0.18 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6000 0.17 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) 7.13 12.56 -54.92 4 4 1 74 576.886 7 ↓

Parameters Provided:

ring.id = 94207
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 = 94207 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94207&filter.purchasability=annotated

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