UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44127324
44127324

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Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-¦Á-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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) 0.04 0.75 -16.53 2 8 0 95 353.371 4 ↓

Analogs

22047168
22047168
22047173
22047173
22047178
22047178
22047183
22047183

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Popular Name: N-Acetyl-4,6-(p-methoxybenzylidene)-2-deoxy-1-O-methyl-¦Á-D-galactosamine N-Acetyl-4,6-(p-methoxybenzylide…

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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) 0.04 1.48 -8.63 2 8 0 95 353.371 4 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

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Popular Name: N-[(2S,4aR,6S,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6S,7S,8R,8aS)-6-allyl…

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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) 0.62 1.91 -8.43 2 7 0 86 349.383 5 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

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Popular Name: N-[(2S,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aR,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 2.69 -9.57 2 7 0 86 349.383 5 ↓

Analogs

22047882
22047882
22047888
22047888
22047892
22047892
22047896
22047896

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2S,4aS,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 2.78 -11.16 2 7 0 86 349.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aR,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aR,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 3.11 -10.6 2 7 0 86 349.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,4aS,6R,7S,8R,8aS)-6-allyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]diox N-[(2R,4aS,6R,7S,8R,8aS)-6-allyl…

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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) 0.62 3.72 -13.25 2 7 0 86 349.383 5 ↓

Analogs

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Popular Name: (2R,4aR,6R,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aR,6R,7S,8aR)-6-methoxy-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) 1.12 2.16 -6.76 1 5 0 57 266.293 2 ↓

Analogs

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Popular Name: (2R,4aS,6R,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aS,6R,7S,8aR)-6-methoxy-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) 1.12 2.15 -6.37 1 5 0 57 266.293 2 ↓

Analogs

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Popular Name: (2R,4aS,6S,7S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-ol (2R,4aS,6S,7S,8aR)-6-methoxy-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) 1.12 1.93 -4.55 1 5 0 57 266.293 2 ↓

Analogs

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Popular Name: [(2R,4aR,6R,7R,8R,8aS)-7-acetamido-2-phenyl-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]-4,4a,6,7,8,8 [(2R,4aR,6R,7R,8R,8aS)-7-acetami…

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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) 0.99 6.32 -14.01 2 10 0 121 504.458 10 ↓

Analogs

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Popular Name: 2,2-dichloroethyl 2,2-dichloroethyl

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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) 5.51 7.19 -8.7 1 6 0 66 436.357 7 ↓

Analogs

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Popular Name: 2,2,2-trichloroethyl 2,2,2-trichloroethyl

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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) 6.90 8.76 -5.65 1 6 0 66 596.698 7 ↓

Analogs

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Popular Name: O-[(2R,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8, O-[(2R,4aR,6S,7R,8R,8aS)-6-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) 6.80 9.44 -9.37 1 7 0 75 576.973 10 ↓

Analogs

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Popular Name: (2S,4aS,6S,7R,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6S,7R,8S,8aR)-7-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) -0.29 -0.53 -7.05 3 6 0 83 281.308 2 ↓
Mid Mid (pH 6-8) -0.29 -0.19 -41.64 4 6 1 85 282.316 2 ↓

Analogs

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Popular Name: (2S,4aS,6R,7R,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6R,7R,8S,8aR)-7-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) -0.29 -0.55 -7.5 3 6 0 83 281.308 2 ↓
Mid Mid (pH 6-8) -0.29 -0.23 -47.9 4 6 1 85 282.316 2 ↓

Analogs

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Popular Name: (2S,4aS,6S,7S,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6S,7S,8S,8aR)-7-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) -0.29 -0.74 -6.36 3 6 0 83 281.308 2 ↓
Mid Mid (pH 6-8) -0.29 -0.26 -48.78 4 6 1 85 282.316 2 ↓

Analogs

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Popular Name: (2S,4aS,6R,7S,8S,8aR)-7-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-o (2S,4aS,6R,7S,8S,8aR)-7-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) -0.29 -0.63 -6.33 3 6 0 83 281.308 2 ↓
Mid Mid (pH 6-8) -0.29 -0.13 -49.39 4 6 1 85 282.316 2 ↓

Analogs

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Popular Name: [(2S,4aS,6S,7R,8R,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7- [(2S,4aS,6S,7R,8R,8aR)-8-azido-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) 2.24 3.48 -9.1 0 9 0 113 349.343 5 ↓

Analogs

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Popular Name: [(2S,4aS,6R,7S,8S,8aR)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin- [(2S,4aS,6R,7S,8S,8aR)-8-hydroxy…

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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) 0.41 1.11 -16.89 1 8 0 101 360.384 4 ↓

Analogs

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Popular Name: [(2S,4aS,6S,7R,8S,8aR)-6,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] [(2S,4aS,6S,7R,8S,8aR)-6,8-dimet…

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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) 0.81 2.26 -11.65 0 8 0 90 374.411 5 ↓

Analogs

525986
525986
525989
525989

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Popular Name: N-[(2S,4aR,6R,7S,8R,8aR)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl N-[(2S,4aR,6R,7S,8R,8aR)-6,8-dih…

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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) -0.64 -0.09 -11.23 3 7 0 97 309.318 2 ↓

Analogs

525986
525986
525989
525989

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Popular Name: N-[(2R,4aS,6R,7S,8R,8aR)-6,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl N-[(2R,4aS,6R,7S,8R,8aR)-6,8-dih…

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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) -0.64 -0.62 -10.63 3 7 0 97 309.318 2 ↓

Parameters Provided:

ring.id = 4328
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 = 4328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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