UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33773290
33773290
33773291
33773291
33773292
33773292
33773293
33773293
33832688
33832688

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Popular Name: methyl methyl

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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) 6.24 11.71 -12.03 1 4 0 64 484.721 2 ↓

Analogs

33773290
33773290
33773291
33773291
33773292
33773292
33773293
33773293
33832688
33832688

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Popular Name: methyl methyl

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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) 6.24 11.65 -12.83 1 4 0 64 484.721 2 ↓

Analogs

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Popular Name: C17764; Glabric acid C17764; Glabric acid

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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) 4.71 8.61 -55.1 2 5 -1 98 485.685 1 ↓

Analogs

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Popular Name: carbenoxolone sodium carbenoxolone sodium

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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) 5.60 17.22 -113.5 0 7 -2 124 568.751 6 ↓
Lo Low (pH 4.5-6) 5.60 15.27 -60.62 1 7 -1 121 569.759 6 ↓

Analogs

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Popular Name: carbenoxolone sodium carbenoxolone sodium

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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) 5.60 16.97 -112.98 0 7 -2 124 568.751 6 ↓
Lo Low (pH 4.5-6) 5.60 15 -59.03 1 7 -1 121 569.759 6 ↓

Analogs

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Popular Name: carbenoxolone sodium carbenoxolone sodium

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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) 5.60 16.91 -111.81 0 7 -2 124 568.751 6 ↓
Lo Low (pH 4.5-6) 5.60 14.93 -50.98 1 7 -1 121 569.759 6 ↓

Analogs

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Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetamido-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 825 0.23 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 458 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 825 0.23 Binding ≤ 1μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 458 0.24 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 825 0.23 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 458 0.24 Binding ≤ 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) 5.40 13.26 -71.09 1 5 -1 86 510.739 2 ↓
Lo Low (pH 4.5-6) 5.40 11.29 -20.64 2 5 0 83 511.747 2 ↓

Analogs

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Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 3510 0.18 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 3110 0.18 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 3470 0.18 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 3520 0.18 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3470 0.18 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 3170 0.18 Functional ≤ 10μM
Z80847-2-O FaDu (Pharyngeal Carcinoma Cells) (cluster #2 Of 3), Other Other 5480 0.18 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4820 0.18 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1700 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103202 Z103202 8505C 3510 0.18 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1700 0.19 Functional ≤ 10μM
Z103205 Z103205 A431 3110 0.18 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3170 0.18 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 5480 0.18 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4820 0.18 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3470 0.18 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3520 0.18 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 3470 0.18 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) 6.68 15.14 -18.6 2 6 0 96 583.854 6 ↓
Mid Mid (pH 6-8) 6.68 15.44 -54.48 3 6 1 97 584.862 6 ↓

Analogs

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 5320 0.18 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 5390 0.18 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 3900 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103202 Z103202 8505C 5320 0.18 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 3900 0.19 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5390 0.18 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) 5.92 13.7 -18.01 2 6 0 96 555.8 6 ↓
Mid Mid (pH 6-8) 5.92 14.08 -56.64 3 6 1 97 556.808 6 ↓

Analogs

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Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(methanesulfonamido)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS…

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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) 5.42 10.78 -73.28 1 6 -1 103 546.794 3 ↓
Lo Low (pH 4.5-6) 5.42 8.81 -24.6 2 6 0 101 547.802 3 ↓

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 8100 0.17 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6170 0.18 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 6150 0.18 Functional ≤ 10μM
Z80847-2-O FaDu (Pharyngeal Carcinoma Cells) (cluster #2 Of 3), Other Other 5480 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103202 Z103202 8505C 8100 0.17 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 6150 0.18 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 5480 0.18 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 6170 0.18 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) 7.84 15.56 -14.72 1 4 0 64 560.819 4 ↓

Analogs

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Popular Name: (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(2-aminoacetyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3 (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS…

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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) 4.92 12.65 -66.34 2 6 -1 110 526.738 4 ↓
Mid Mid (pH 6-8) 4.92 13.03 -98.92 3 6 0 111 527.746 4 ↓
Lo Low (pH 4.5-6) 4.92 11.07 -56.49 4 6 1 108 528.754 4 ↓

Analogs

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Popular Name: (2S,4aS,6aR,6bS,8aR,10S,12aS,14aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-14-oxo-3,4,5,6,7,8 (2S,4aS,6aR,6bS,8aR,10S,12aS,14a…

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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) 5.62 11.61 -66.46 1 4 -1 77 469.686 1 ↓
Lo Low (pH 4.5-6) 5.62 9.61 -15.39 2 4 0 75 470.694 1 ↓

Analogs

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Popular Name: [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-ureido-2,3,4a,5,6 [(3S,4aR,6aR,6bS,8aS,11S,12aR,14…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8300 0.19 Binding ≤ 10μM
DHI2-1-E 11-beta-hydroxysteroid Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 104 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 104 0.26 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 8300 0.19 Binding ≤ 10μM
DHI2_HUMAN P80365 11-beta-hydroxysteroid Dehydrogenase 2, Human 104 0.26 Binding ≤ 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) 5.96 10.91 -15.46 3 6 0 98 526.762 3 ↓

Analogs

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Popular Name: [(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-(hydroxycarbamoylamino)-4,4,6a,6b,8a,11,14b-heptamethyl- [(3S,4aR,6aR,6bS,8aS,11S,12aR,14…

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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) 6.02 11.04 -19.71 3 7 0 105 542.761 3 ↓

Analogs

34820700
34820700
26292380
26292380
26292384
26292384

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Popular Name: (4aS,5S,6aR,6aS,6bR,8aS,9R,10S,12aS,14bR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hex (4aS,5S,6aR,6aS,6bR,8aS,9R,10S,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) 3.66 3.4 -11.08 4 5 0 98 488.709 2 ↓

Analogs

34820700
34820700
26292380
26292380
26292384
26292384

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Popular Name: (4aS,5S,6aS,6aS,6bR,8aS,9R,10S,12aS,14bR)-5,10-dihydroxy-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hex (4aS,5S,6aS,6aS,6bR,8aS,9R,10S,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) 3.66 4.92 -11.31 4 5 0 98 488.709 2 ↓

Parameters Provided:

ring.id = 13165
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 = 13165 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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