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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (9,10-dihydroxy-3-vinyl-2,4,7-trioxabicyclo[4.4.0]dec-8-yl)oxy-(4-hydroxy-3,5-dimethoxy-phenyl)-BLAH (9,10-dihydroxy-3-vinyl-2,4,7-tr…

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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) 0.97 -7.02 -18.92 3 13 0 160 600.573 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-[4-(4-fluorobenzoyl)anilino]-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahyd (5R,5aR,8aS,9S)-9-[4-(4-fluorobe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 300 0.21 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 6000 0.17 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 200 0.21 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 80 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 200 0.21 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 300 0.21 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 80 0.23 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 6000 0.17 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) 4.91 11.21 -21.43 2 9 0 113 597.595 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-[4-(4-fluorobenzoyl)anilino]-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-is (5R,5aR,8aS,9S)-9-[4-(4-fluorobe…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 6700 0.16 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6200 0.16 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 6200 0.16 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 6700 0.16 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) 5.19 13.32 -21.51 1 9 0 102 611.622 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-(1-anthrylamino)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H-isoben (5R,5aR,8aS,9S)-9-(1-anthrylamin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8300 0.17 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8200 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8300 0.17 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 8200 0.17 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) 5.61 12.73 -18.72 2 8 0 95 575.617 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-(9H-fluoren-1-ylamino)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,8,8a,9-tetrahydro-5H- (5R,5aR,8aS,9S)-9-(9H-fluoren-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2700 0.19 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 500 0.21 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1000 0.20 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1000 0.20 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2700 0.19 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 0.1 0.33 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 500 0.21 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) 5.14 12.18 -18.67 2 8 0 95 563.606 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-(1-anthrylamino)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5 (5R,5aR,8aS,9S)-9-(1-anthrylamin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7900 0.16 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8800 0.16 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6300 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 8800 0.16 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 6300 0.17 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7900 0.16 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) 5.89 14.84 -18.71 1 8 0 85 589.644 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-9-(9H-fluoren-1-ylamino)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-isobenzo (5R,5aR,8aS,9S)-9-(9H-fluoren-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6600 0.17 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 4300 0.17 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7100 0.17 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 90 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7100 0.17 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 6600 0.17 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 90 0.23 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 4300 0.17 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) 5.42 14.3 -18.67 1 8 0 85 577.633 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-(pyren-1-ylamino)-5a,8,8a,9-tetrahydro-5H-isobe (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2200 0.18 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1700 0.18 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1700 0.18 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2200 0.18 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 0.1 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) 6.18 13.58 -22.82 2 8 0 95 599.639 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5, N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9800 0.18 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6300 0.18 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 6100 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 9800 0.18 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6300 0.18 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 6100 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) 2.82 9.12 -26.84 3 10 0 125 562.6 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5, N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 7700 0.17 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 7700 0.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 7700 0.17 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 7700 0.17 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) 3.45 9.63 -28.69 3 10 0 125 597.045 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5, N-[[(5R,5aR,8aS,9S)-5-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 6000 0.17 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 2200 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 6000 0.17 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2200 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) 3.98 11.38 -28.6 3 10 0 125 612.66 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6, N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 5500 0.18 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4600 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 5500 0.18 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 4600 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) 3.24 9.64 -27.14 3 10 0 125 576.627 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6, N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6800 0.18 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 3000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 6800 0.18 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3000 0.19 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) 3.27 9.65 -26.88 3 10 0 125 576.627 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxy-phenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6, N-[[(5S,5aS,8aR,9R)-9-(4-hydroxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 4700 0.18 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 5200 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4700 0.18 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 5200 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) 3.22 9.52 -25.78 3 10 0 125 576.627 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[(5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-6-oxo-5a,8,8a,9-tetrahydro-5H-isobenzofuro N-[4-[[(5R,5aR,8aS,9S)-5-(4-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 3 0.26 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 7 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3.31 0.26 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 6.88 0.25 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) 4.79 11.39 -20.65 3 10 0 125 622.674 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5-dimethoxy-phenyl)-9-[3-(2-morpholinoethyl)anilino]-5a,8,8a,9-tetrah (5R,5aR,8aS,9S)-5-(4-hydroxy-3,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5 0.27 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 5.1 0.27 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.48 0.30 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) 3.32 7.84 -17.06 2 10 0 108 588.657 8 ↓
Mid Mid (pH 6-8) 3.32 10.11 -53.38 3 10 1 109 589.665 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Teniposide Teniposide

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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) 1.82 3.79 -24.17 3 13 0 161 656.662 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Teniposide Teniposide

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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) 1.82 3.04 -21.75 3 13 0 161 656.662 6 ↓

Parameters Provided:

ring.id = 246007
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 = 246007 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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