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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60292553
60292553

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Popular Name: Triptolide Triptolide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 40 0.40 Binding ≤ 10μM
Z80125-2-O DU-145 (Prostate Carcinoma) (cluster #2 Of 9), Other Other 24 0.41 Functional ≤ 10μM
Z80166-2-O HT-29 (Colon Adenocarcinoma Cells) (cluster #2 Of 12), Other Other 2 0.47 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 50 0.39 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 19 0.42 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 10 0.43 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 43 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z80559-2-O U251 (cluster #2 Of 3), Other Other 49 0.39 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 59 0.39 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 43 0.40 Functional ≤ 10μM
Z81247-3-O HeLa (Cervical Adenocarcinoma Cells) (cluster #3 Of 9), Other Other 47 0.39 Functional ≤ 10μM
Z81252-4-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other Other 24 0.41 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 29 0.41 Functional ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 9200 0.27 ADME/T ≤ 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) 0.57 -5.07 -17.26 1 6 0 84 360.406 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 11 11

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 30 0.41 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
Mid Mid (pH 6-8) 3.15 8.88 -8.32 1 5 0 94 361.458 7 ↓

Analogs

57313
57313

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Popular Name: Etodolac Etodolac

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And 25 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.51 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.51 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) 3.64 9.1 -51.62 1 4 -1 65 286.351 4 ↓

Analogs

3642
3642

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Popular Name: Etodolac Etodolac

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And 20 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 2000 0.38 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.51 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 23 0.51 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) 3.64 9.02 -46.89 1 4 -1 65 286.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Firocoxib Firocoxib

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And 1 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 140 0.42 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) 2.72 -1.29 -17.26 0 5 0 69 336.409 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6S,7R,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylene-spiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]fur (3aS,6S,7R,8S,8aR)-8-hydroxy-6,8…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 4600 0.37 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) -0.83 5.66 -21.2 1 5 0 73 280.32 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic-acid-heptyl-ester 2-[1-(4-chlorobenzoyl)-5-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 40 0.32 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) 7.56 16.12 -10.15 0 5 0 58 455.982 11 ↓

Analogs

33838895
33838895

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Popular Name: chloro-dihydroxy-methyl-BLAHdione chloro-dihydroxy-methyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CBR1-1-E Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 520 0.35 Binding ≤ 10μM
HS90A-1-E Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic Eukaryotes 530 0.35 Binding ≤ 10μM
HS90B-1-E Heat Shock Protein HSP 90-beta (cluster #1 Of 2), Eukaryotic Eukaryotes 25 0.43 Binding ≤ 10μM
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 27 0.42 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 180 0.38 Binding ≤ 10μM
HSC82-1-F Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal Fungi 200 0.38 Binding ≤ 10μM
HSP82-1-F Heat Shock Protein HSP 90 (HSP82) (cluster #1 Of 1), Fungal Fungi 19 0.43 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7200 0.29 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.38 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 89 0.39 Functional ≤ 10μM
Z80339-1-O NRK (cluster #1 Of 1), Other Other 290 0.37 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 38 0.42 Functional ≤ 10μM
Z80622-1-O 3Y1 Cell Line (cluster #1 Of 1), Other Other 700 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) 2.70 3.67 -13.53 2 6 0 96 364.781 0 ↓
Hi High (pH 8-9.5) 2.70 5.33 -120.39 0 6 -2 102 362.765 0 ↓
Mid Mid (pH 6-8) 2.70 4.33 -46.69 1 6 -1 99 363.773 0 ↓

Parameters Provided:

target.name = PGH2-7-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PGH2-7-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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