UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(2R,3R,4R,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6, 4-[[(2R,3R,4R,6R)-3-hydroxy-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.21 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 950 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 203 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 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) 1.26 3.62 -78.54 7 14 0 237 629.615 10 ↓

Analogs

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Popular Name: 4-[[(2S,3R,4R,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6, 4-[[(2S,3R,4R,6R)-3-hydroxy-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.21 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 950 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 203 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 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) 1.26 3.15 -78.03 7 14 0 237 629.615 10 ↓

Analogs

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Popular Name: 4-[[(2R,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6, 4-[[(2R,3S,4R,6R)-3-hydroxy-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.21 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 950 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 203 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 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) 1.26 3.29 -76.13 7 14 0 237 629.615 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,3S,4R,6R)-3-hydroxy-2-methyl-6-[[(1R,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6, 4-[[(2S,3S,4R,6R)-3-hydroxy-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 240 0.21 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 950 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 203 0.21 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 240 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) 1.26 2.91 -75.72 7 14 0 237 629.615 10 ↓

Analogs

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Popular Name: ( -)-(7S,9S)-9-Acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-naphthacenedione; (+-)-(7S,9S)-9-Acetyl-9-amino-7-((2-deoxy-beta-D-erythro-pentopyranosyl)oxy)-7,8,9,10-tetrahydro-6,11-dihydroxy-5,12-nap ( -)-(7S,9S)-9-Acetyl-9-amino-7-…

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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) 1.06 0.2 -71.01 7 10 1 178 484.481 3 ↓
Hi High (pH 8-9.5) 1.06 -0.08 -18.43 6 10 0 177 483.473 3 ↓

Analogs

22049024
22049024
22049027
22049027

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Popular Name: (7S,9S)-9-amino-7-[(2S,4R,5R)-4,5-dihydroxytetrahydropyran-2-yl]oxy-6,11-dihydroxy-9-[(1R)-1-hydroxy (7S,9S)-9-amino-7-[(2S,4R,5R)-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) 1.24 -2.28 -57.67 8 10 1 181 486.497 3 ↓
Hi High (pH 8-9.5) 1.24 -2.15 -14.36 7 10 0 180 485.489 3 ↓

Analogs

26171691
26171691
43226495
43226495

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Popular Name: 2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetrac 2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-…

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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) 0.54 0.01 -50.69 8 13 1 220 585.586 7 ↓
Hi High (pH 8-9.5) 0.54 -1.15 -23.31 7 13 0 215 584.578 7 ↓

Analogs

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Popular Name: N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetrace N-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-a…

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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) 1.17 2.39 -26.6 5 12 0 189 569.563 5 ↓

Analogs

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Popular Name: 2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetrac 2-[[(2S,3S,4S,6R)-6-[[(1S,3S)-3-…

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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) 0.14 3.88 -47.14 6 13 0 217 585.562 7 ↓
Hi High (pH 8-9.5) 0.14 2.71 -66.77 5 13 -1 212 584.554 7 ↓

Analogs

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Popular Name: (7R,8R,9R)-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8-fluoro-6,9,11-trih (7R,8R,9R)-7-[(2S,4S,5S,6S)-4-am…

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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) 0.57 -1.02 -53.47 8 11 1 198 532.497 4 ↓

Analogs

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Popular Name: (7S,9S,10R)-9-acetyl-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-fluoro- (7S,9S,10R)-9-acetyl-7-[(2R,4S,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) 0.96 0.86 -53.82 7 10 1 178 516.498 3 ↓

Analogs

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Popular Name: (7S,9S)-9-acetyl-7-[(2S,4S,5R,6R)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydr (7S,9S)-9-acetyl-7-[(2S,4S,5R,6R…

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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) 0.90 0.62 -58.2 7 11 1 187 528.534 4 ↓

Analogs

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Popular Name: (7S,9S)-9-acetyl-7-[(2R,4S,5R,6R)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydr (7S,9S)-9-acetyl-7-[(2R,4S,5R,6R…

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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) 0.90 1.34 -63.72 7 11 1 187 528.534 4 ↓

Analogs

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Popular Name: [(2R,3R,4R,5R,6S)-5-acetoxy-2-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-2,4-dihydro-1H-tetrace [(2R,3R,4R,5R,6S)-5-acetoxy-2-[[…

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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) 2.80 8.58 -21.71 3 12 0 183 600.548 7 ↓

Analogs

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Popular Name: (2S,4S)-4-[(2R,4S,5S,6S)-4-azido-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-met (2S,4S)-4-[(2R,4S,5S,6S)-4-azido…

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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 1.64 -52.46 4 14 -1 233 554.488 5 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihyd (7R,9S)-7-[(2R,4R,5R,6R)-4-(dime…

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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 3.39 -53.08 6 12 1 184 572.587 6 ↓
Hi High (pH 8-9.5) 1.72 0.96 -25.77 5 12 0 183 571.579 6 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihyd (7R,9S)-7-[(2R,4R,5R,6S)-4-(dime…

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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 2.92 -52.88 6 12 1 184 572.587 6 ↓
Hi High (pH 8-9.5) 1.72 0.56 -26.13 5 12 0 183 571.579 6 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihyd (7R,9S)-7-[(2R,4R,5S,6R)-4-(dime…

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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 2.78 -51.37 6 12 1 184 572.587 6 ↓
Hi High (pH 8-9.5) 1.72 0.37 -24.7 5 12 0 183 571.579 6 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihyd (7R,9S)-7-[(2R,4R,5S,6S)-4-(dime…

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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 2.5 -51.54 6 12 1 184 572.587 6 ↓
Hi High (pH 8-9.5) 1.72 -0.01 -24.54 5 12 0 183 571.579 6 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-[(E (7R,9S)-7-[(2R,4R,5S,6R)-4-amino…

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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) 1.34 -0.77 -56.65 8 12 1 203 543.549 4 ↓
Hi High (pH 8-9.5) 1.34 -1.17 -20.22 7 12 0 201 542.541 4 ↓

Analogs

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Popular Name: (7R,9S)-7-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-[(E (7R,9S)-7-[(2R,4R,5S,6S)-4-amino…

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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) 1.34 -1.15 -56.24 8 12 1 203 543.549 4 ↓
Hi High (pH 8-9.5) 1.34 -1.56 -19.92 7 12 0 201 542.541 4 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2S,4S,6R)-4-amino-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hydroxymethyl)- (7S,9S)-7-[(2S,4S,6R)-4-amino-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) 1.62 1.68 -53.37 7 9 1 161 470.498 3 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2S,4S,6S)-4-amino-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hydroxymethyl)- (7S,9S)-7-[(2S,4S,6S)-4-amino-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) 1.62 1.44 -52.93 7 9 1 161 470.498 3 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2S,4R,6R)-4-amino-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hydroxymethyl)- (7S,9S)-7-[(2S,4R,6R)-4-amino-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) 1.62 1.41 -49.59 7 9 1 161 470.498 3 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2S,4R,6S)-4-amino-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hydroxymethyl)- (7S,9S)-7-[(2S,4R,6S)-4-amino-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) 1.62 1.59 -49.58 7 9 1 161 470.498 3 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2R,4R,5R,6R)-4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hy (7S,9S)-7-[(2R,4R,5R,6R)-4-amino…

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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) 1.33 1.18 -54.65 7 10 1 170 500.524 4 ↓
Hi High (pH 8-9.5) 1.33 0.9 -14.8 6 10 0 169 499.516 4 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2R,4R,5R,6S)-4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hy (7S,9S)-7-[(2R,4R,5R,6S)-4-amino…

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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) 1.33 0.84 -52.86 7 10 1 170 500.524 4 ↓
Hi High (pH 8-9.5) 1.33 0.54 -14.93 6 10 0 169 499.516 4 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2R,4R,5S,6R)-4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hy (7S,9S)-7-[(2R,4R,5S,6R)-4-amino…

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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) 1.33 0.97 -51.39 7 10 1 170 500.524 4 ↓
Hi High (pH 8-9.5) 1.33 0.66 -13.44 6 10 0 169 499.516 4 ↓

Analogs

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Popular Name: (7S,9S)-7-[(2R,4R,5S,6S)-4-amino-5-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(hy (7S,9S)-7-[(2R,4R,5S,6S)-4-amino…

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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) 1.33 0.6 -49.9 7 10 1 170 500.524 4 ↓
Hi High (pH 8-9.5) 1.33 0.2 -13.84 6 10 0 169 499.516 4 ↓

Analogs

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Popular Name: (7S,9R,10R)-10-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,7,9,11 (7S,9R,10R)-10-[(2R,4S,5S,6S)-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1 0.34 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.11 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.1 0.38 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) 0.96 -1.78 -56.5 9 11 1 202 516.523 3 ↓
Hi High (pH 8-9.5) 0.96 -2.19 -16.68 8 11 0 200 515.515 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,7,9,11 (7S,9R,10R)-10-[(2S,4S,5S,6S)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1 0.34 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.11 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.1 0.38 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) 0.96 -2.08 -52.16 9 11 1 202 516.523 3 ↓
Hi High (pH 8-9.5) 0.96 -2.5 -14.07 8 11 0 200 515.515 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,9R,10R)-10-[(2R,4R,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,7,9,11 (7S,9R,10R)-10-[(2R,4R,5S,6S)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1 0.34 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.11 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.1 0.38 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) 0.96 -2.08 -53.98 9 11 1 202 516.523 3 ↓
Hi High (pH 8-9.5) 0.96 -2.08 -15.28 8 11 0 200 515.515 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S,9R,10R)-10-[(2S,4R,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,7,9,11 (7S,9R,10R)-10-[(2S,4R,5S,6S)-4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1 0.34 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.11 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.1 0.38 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) 0.96 -2.62 -50.7 9 11 1 202 516.523 3 ↓
Hi High (pH 8-9.5) 0.96 -3.02 -13.84 8 11 0 200 515.515 3 ↓

Parameters Provided:

ring.id = 3750
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 = 3750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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