UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36532566
36532566
36532568
36532568
36532570
36532570
38805652
38805652
38805655
38805655

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Popular Name: (8S,9S,10R,13R,14R,16S,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10R,13R,14R,16S,17R)-17-[…

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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) 2.69 6.15 -17.23 4 7 0 132 514.659 4 ↓

Analogs

36532568
36532568
36532570
36532570
38805652
38805652
38805655
38805655
36532564
36532564

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Popular Name: (8S,9S,10R,13R,14R,16R,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10R,13R,14R,16R,17R)-17-[…

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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) 2.69 4.45 -16.96 4 7 0 132 514.659 4 ↓

Analogs

36532570
36532570
38805652
38805652
38805655
38805655
36532564
36532564
36532566
36532566

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10R,13R,14R,16S,17S)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10R,13R,14R,16S,17S)-17-[…

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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) 2.69 4.17 -16.61 4 7 0 132 514.659 4 ↓

Analogs

36532564
36532564
36532566
36532566
36532568
36532568
4097803
4097803

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Popular Name: (8S,9S,10R,13R,14R,16R,17S)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10R,13R,14R,16R,17S)-17-[…

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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) 2.69 5.78 -15.75 4 7 0 132 514.659 4 ↓

Analogs

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Popular Name: (dihydroxy-methoxy-methyl-dioxo-BLAHyl) (dihydroxy-methoxy-methyl-dioxo-…

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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) -0.99 0.16 -47.54 2 10 -1 159 461.424 3 ↓
Hi High (pH 8-9.5) -0.99 0.95 -110.03 1 10 -2 162 460.416 3 ↓
Hi High (pH 8-9.5) -0.99 1.72 -173.28 0 10 -3 165 459.408 3 ↓

Analogs

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Popular Name: (6S,9aR)-6-(hydroxymethyl)-3-[(1Z,4E,6E,8E,10S)-1-hydroxy-10-methyl-3-oxo-dodeca-1,4,6,8-tetraenyl]- (6S,9aR)-6-(hydroxymethyl)-3-[(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) 2.09 10.86 -56.95 1 7 -1 113 453.511 8 ↓

Analogs

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Popular Name: 97 97

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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) 3.39 9.22 -16.22 3 8 0 138 556.696 6 ↓

Analogs

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Popular Name: 97 97

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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) 3.39 9.51 -15.97 3 8 0 138 556.696 6 ↓

Analogs

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Popular Name: 97 97

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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) 3.39 9.54 -16.5 3 8 0 138 556.696 6 ↓

Analogs

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Popular Name: 97 97

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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) 3.39 9.85 -15.67 3 8 0 138 556.696 6 ↓

Analogs

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Popular Name: Physalin B Physalin B

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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) 0.55 9.44 -12.99 1 9 0 125 510.539 0 ↓

Analogs

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Popular Name: (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12, (2R)-2-[(1R)-2-hydroxy-1-[(8S,9S…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 870 0.25 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 750 0.25 Functional ≤ 10μM
Z80712-1-O T47D (Breast Carcinoma Cells) (cluster #1 Of 7), Other Other 990 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 870 0.25 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 750 0.25 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 990 0.25 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) 3.41 7.41 -18.32 3 6 0 104 470.606 4 ↓
Hi High (pH 8-9.5) 3.41 7.94 -68.91 2 6 -1 107 469.598 4 ↓

Analogs

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Popular Name: (8S,9S,10S,13R,14R,16S,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10S,13R,14R,16S,17R)-17-[…

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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) 2.69 4.9 -16.72 4 7 0 132 514.659 4 ↓

Analogs

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Popular Name: (8S,9S,10S,13R,14R,16R,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10S,13R,14R,16R,17R)-17-[…

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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) 2.69 3.43 -18.23 4 7 0 132 514.659 4 ↓

Analogs

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Popular Name: (8S,9S,10S,13R,14R,16S,17S)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10S,13R,14R,16S,17S)-17-[…

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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) 2.69 4.57 -13.74 4 7 0 132 514.659 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8S,9S,10S,13R,14R,16R,17S)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydroxy-4 (8S,9S,10S,13R,14R,16R,17S)-17-[…

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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) 2.69 5.68 -12.72 4 7 0 132 514.659 4 ↓

Analogs

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Popular Name: [(8S,9R,10R,13R,14S,17S)-4,4,10,13-tetramethyl-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a [(8S,9R,10R,13R,14S,17S)-4,4,10,…

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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) 4.82 12.05 -10.28 0 3 0 43 356.506 2 ↓

Analogs

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Popular Name: [(8S,9R,10R,13R,14R,17S)-4,4,10,13-tetramethyl-3-oxo-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a [(8S,9R,10R,13R,14R,17S)-4,4,10,…

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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) 4.82 12 -10.22 0 3 0 43 356.506 2 ↓

Parameters Provided:

ring.id = 94199
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 = 94199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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