UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13864103
13864103

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Popular Name: 9-methylene-N-[4-[4-(1-naphthyl)piperazin-1-yl]butyl]fluorene-2-carboxamide 9-methylene-N-[4-[4-(1-naphthyl)…

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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) 6.43 17.84 -53.31 2 4 1 37 488.655 7 ↓
Mid Mid (pH 6-8) 6.43 15.63 -13.92 1 4 0 36 487.647 7 ↓

Analogs

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Popular Name: (5E)-2-amino-5-[(3,4-diethoxyphenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-[(3,4-diethoxyphe…

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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) 3.86 9.9 -15.88 2 6 0 105 386.455 5 ↓

Analogs

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Popular Name: (5E)-2-amino-5-[(5-chloro-2-ethoxy-phenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbon (5E)-2-amino-5-[(5-chloro-2-etho…

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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) 4.50 9.64 -11.9 2 5 0 96 376.847 3 ↓

Analogs

19853790
19853790

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Popular Name: (5E)-2-amino-5-[(3,5-dibromo-4-hydroxy-phenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dica (5E)-2-amino-5-[(3,5-dibromo-4-h…

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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 7.31 -15.02 3 5 0 107 472.14 1 ↓
Mid Mid (pH 6-8) 4.71 8.08 -36.84 2 5 -1 110 471.132 1 ↓

Analogs

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[[5-(p-tolylsulfanyl)-2-furyl]methylene]cyclopenta[b]pyridine-3,7-dicarb (5E)-2-amino-4,6-dimethyl-5-[[5-…

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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 12.22 -15.1 2 5 0 100 410.502 3 ↓

Analogs

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[(4-pyrrolidin-1-ylphenyl)methylene]cyclopenta[b]pyridine-3,7-dicarbonit (5E)-2-amino-4,6-dimethyl-5-[(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) 3.96 10.55 -13.1 2 5 0 90 367.456 2 ↓

Analogs

39127242
39127242
39127410
39127410

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-[(5-phenyl-2-furyl)methylene]cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-4,6-dimethyl-5-[(5-…

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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) 4.63 11 -14.59 2 5 0 100 364.408 2 ↓

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: ethyl ethyl

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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) 4.47 11.39 -19.11 2 7 0 122 479.334 6 ↓

Analogs

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Popular Name: 6-(Dimethylamino)fulvene 6-(Dimethylamino)fulvene

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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) 1.72 5.16 -9.69 0 1 0 3 121.183 1 ↓

Analogs

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Popular Name: 9-tetrahydropyran-4-ylidenefluorene-2-carboxylic 9-tetrahydropyran-4-ylidenefluor…

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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) 4.28 10.18 -53.96 0 3 -1 49 291.326 1 ↓

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

16576917
16576917

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Popular Name: 9-(dicyanomethylene)-2,7-dinitro-N-[(1R)-1-phenylethyl]fluorene-4-carboxamide 9-(dicyanomethylene)-2,7-dinitro…

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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) 4.52 13.63 -12.49 1 10 0 168 465.425 5 ↓

Analogs

16576914
16576914

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Popular Name: 9-(dicyanomethylene)-2,7-dinitro-N-[(1S)-1-phenylethyl]fluorene-4-carboxamide 9-(dicyanomethylene)-2,7-dinitro…

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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) 4.52 13.63 -12.54 1 10 0 168 465.425 5 ↓

Analogs

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Popular Name: (5E)-2-amino-5-[(3-bromophenyl)methylene]-4,6-dimethyl-cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-5-[(3-bromophenyl)m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80015-1-O A2058 (Melanoma Cells) (cluster #1 Of 2), Other Other 4200 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80015 Z80015 A2058 (Melanoma Cells) 4200 0.31 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) 4.24 9.42 -13.81 2 4 0 86 377.245 1 ↓

Analogs

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Popular Name: (5E)-2-amino-4,6-dimethyl-5-(2-pyridylmethylene)cyclopenta[b]pyridine-3,7-dicarbonitrile (5E)-2-amino-4,6-dimethyl-5-(2-p…

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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) 2.29 7.71 -13.2 2 5 0 99 299.337 1 ↓

Analogs

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Popular Name: 9-Methylidenefluorene 9-Methylidenefluorene

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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) 3.94 9.08 -6.35 0 0 0 0 178.234 0 ↓

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
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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 = 14185 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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