UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-(3,4-difluorophenyl)-6,7-difluoro-3-(4-hydroxyphenyl)indolin-2-one (3S)-3-(3,4-difluorophenyl)-6,7-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8 0.42 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 19 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7.8 0.42 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 19 0.40 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) 4.17 6.7 -12.96 2 3 0 49 373.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(3,4-difluorophenyl)-6,7-difluoro-3-(4-hydroxyphenyl)indolin-2-one (3R)-3-(3,4-difluorophenyl)-6,7-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8 0.42 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 19 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7.8 0.42 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 19 0.40 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) 4.17 6.7 -12.9 2 3 0 49 373.305 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-propoxyphenyl)indolin-2-one (3R)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 356 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 356 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) 4.85 7.61 -11.21 2 4 0 59 395.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-propoxyphenyl)indolin-2-one (3S)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 356 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 356 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) 4.85 7.6 -10.29 2 4 0 59 395.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-pentoxyphenyl)indolin-2-one (3R)-6,7-difluoro-3-(4-hydroxyph…

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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) 5.91 9.17 -11.07 2 4 0 59 423.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-pentoxyphenyl)indolin-2-one (3S)-6,7-difluoro-3-(4-hydroxyph…

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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) 5.91 9.17 -10.16 2 4 0 59 423.459 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(3-hydroxyphenyl)-3-(4-methoxyphenyl)indolin-2-one (3S)-6,7-difluoro-3-(3-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 196 0.35 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 145 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 196 0.35 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 145 0.35 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) 3.94 5.88 -12.85 2 4 0 59 367.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(3-hydroxyphenyl)-3-(4-methoxyphenyl)indolin-2-one (3R)-6,7-difluoro-3-(3-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 196 0.35 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 145 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 196 0.35 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 145 0.35 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) 3.94 5.88 -11.72 2 4 0 59 367.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-indolin-2-one (3S)-3-(4-fluorophenyl)-3-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6.3 0.43 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 9 0.42 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) 4.25 6.54 -9.45 2 4 0 59 363.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-indolin-2-one (3R)-3-(4-fluorophenyl)-3-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 6.3 0.43 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 9 0.42 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) 4.25 6.54 -9.38 2 4 0 59 363.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)-5,7-dimethyl-indolin-2-one (3R)-3-(4-fluorophenyl)-3-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 40 0.40 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 209 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 40 0.40 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 209 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) 4.64 7.83 -8.97 2 3 0 49 347.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)-5,7-dimethyl-indolin-2-one (3S)-3-(4-fluorophenyl)-3-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 40 0.40 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 209 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 40 0.40 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 209 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) 4.64 7.83 -8.57 2 3 0 49 347.389 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(p-tolyl)indolin-2-one (3S)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.47 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.7 0.47 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 0.8 0.49 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) 4.36 7.26 -11.07 2 3 0 49 351.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(p-tolyl)indolin-2-one (3R)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.47 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.7 0.47 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 0.8 0.49 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) 4.36 7.26 -10.05 2 3 0 49 351.352 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-hydroxyphenyl)-3-phenyl-indolin-2-one (3S)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7 0.46 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7.1 0.46 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8.9 0.45 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) 3.91 6.58 -11.12 2 3 0 49 337.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-hydroxyphenyl)-3-phenyl-indolin-2-one (3R)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7 0.46 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7.1 0.46 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8.9 0.45 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) 3.91 6.58 -10.08 2 3 0 49 337.325 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)indolin-2-one (3S)-6,7-difluoro-3-(4-fluorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3 0.46 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.6 0.46 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8.6 0.43 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) 4.08 6.65 -10.46 2 3 0 49 355.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-fluorophenyl)-3-(4-hydroxyphenyl)indolin-2-one (3R)-6,7-difluoro-3-(4-fluorophe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 3 0.46 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 9 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.6 0.46 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8.6 0.43 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) 4.08 6.65 -10.48 2 3 0 49 355.315 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-methoxyphenyl)indolin-2-one (3R)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 2 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.1 0.45 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2 0.45 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) 3.97 5.88 -11.64 2 4 0 59 367.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-6,7-difluoro-3-(4-hydroxyphenyl)-3-(4-methoxyphenyl)indolin-2-one (3S)-6,7-difluoro-3-(4-hydroxyph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 2 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.1 0.45 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2 0.45 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) 3.97 5.88 -10.73 2 4 0 59 367.351 3 ↓

Analogs

4217281
4217281

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[3-(4-acetoxyphenyl)-1-methyl-2-oxo-indolin-3-yl]phenyl] [4-[3-(4-acetoxyphenyl)-1-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) 3.51 13.8 -18.41 0 6 0 73 415.445 6 ↓

Parameters Provided:

ring.id = 366088
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 = 366088 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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