UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33845158
33845158
3814784
3814784

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Popular Name: Sulindac sulfide Sulindac sulfide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.32 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
PPARG-2-E Peroxisome Proliferator-activated Receptor Gamma (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 50 0.43 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.41 Binding ≤ 1μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 50 0.43 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 100 0.41 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 3500 0.32 Binding ≤ 10μM
PPARG_HUMAN P37231 Peroxisome Proliferator-activated Receptor Gamma, Human 800 0.36 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) 3.74 13.18 -53.63 0 2 -1 40 339.411 4 ↓

Analogs

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Popular Name: 1-piperidyl 1-piperidyl

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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) 3.68 13.52 -24.29 0 4 0 47 439.552 6 ↓

Analogs

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Popular Name: 1-piperidyl 1-piperidyl

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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) 3.68 13.52 -19.65 0 4 0 47 439.552 6 ↓

Analogs

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Popular Name: imidazol-1-yl imidazol-1-yl

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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) 2.42 13.74 -25.01 0 5 0 61 422.481 6 ↓
Lo Low (pH 4.5-6) 2.42 14.25 -50.37 1 5 1 62 423.489 6 ↓

Analogs

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Popular Name: imidazol-1-yl imidazol-1-yl

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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) 2.42 13.74 -20.78 0 5 0 61 422.481 6 ↓
Lo Low (pH 4.5-6) 2.42 14.25 -48.86 1 5 1 62 423.489 6 ↓

Analogs

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Popular Name: (N-benzylanilino) (N-benzylanilino)

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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) 5.87 19.09 -24.71 0 4 0 47 537.656 9 ↓

Analogs

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Popular Name: (N-benzylanilino) (N-benzylanilino)

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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) 5.87 19.08 -20.12 0 4 0 47 537.656 9 ↓

Analogs

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Popular Name: morpholino morpholino

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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) 2.62 11.07 -24.64 0 5 0 56 441.524 6 ↓

Analogs

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Popular Name: morpholino morpholino

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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) 2.62 11.07 -20.19 0 5 0 56 441.524 6 ↓

Analogs

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Popular Name: N-(2-chloro-3-pyridyl)-2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]inden-1- N-(2-chloro-3-pyridyl)-2-[(3Z)-6…

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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) 3.44 10.89 -20.7 1 4 0 59 466.965 5 ↓

Analogs

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Popular Name: N-(2-chloro-3-pyridyl)-2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylene]inden-1- N-(2-chloro-3-pyridyl)-2-[(3Z)-6…

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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) 3.44 10.89 -24.42 1 4 0 59 466.965 5 ↓

Analogs

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Popular Name: 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]inden-1-yl]-N-(2-pyridyl)acetam 2-[(3Z)-6-fluoro-2-methyl-3-[[4-…

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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) 2.81 11.81 -28.41 1 4 0 59 432.52 5 ↓
Lo Low (pH 4.5-6) 2.81 11.57 -47.34 2 4 1 60 433.528 5 ↓

Analogs

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Popular Name: 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylene]inden-1-yl]-N-(2-pyridyl)acetam 2-[(3Z)-6-fluoro-2-methyl-3-[[4-…

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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) 2.81 11.81 -26.83 1 4 0 59 432.52 5 ↓
Lo Low (pH 4.5-6) 2.81 11.57 -44.94 2 4 1 60 433.528 5 ↓

Analogs

9051454
9051454

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Popular Name: 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]inden-1-yl]-N-(4-hydroxy-2-meth 2-[(3E)-6-fluoro-2-methyl-3-[[4-…

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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) 3.60 10.08 -25.81 2 4 0 66 461.558 5 ↓

Analogs

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Popular Name: 1-(1-methylethylidene)-3-{1-methyl-1-[1-(1-methylethylidene)-1H-inden-3-yl]ethyl}-1H-indene 1-(1-methylethylidene)-3-{1-meth…

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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) 7.59 16.47 -7.7 0 0 0 0 352.521 2 ↓

Analogs

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Popular Name: (1E)-1-[(2,4-dichlorophenyl)methylene]indene (1E)-1-[(2,4-dichlorophenyl)meth…

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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) 5.70 11.32 -4.16 0 0 0 0 273.162 1 ↓

Parameters Provided:

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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 = 102517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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