UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22050062
22050062
22050067
22050067
22050072
22050072
22050077
22050077

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4S,5S,6S)-2-benzyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3R,4S,5S,6S)-2-benzyloxy-…

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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 -6.52 -13.73 7 12 0 187 473.475 8 ↓

Analogs

22050062
22050062
22050067
22050067
22050072
22050072
22050077
22050077

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4S,5S,6S)-2-benzyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3S,4S,5S,6S)-2-benzyloxy-…

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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 -7.31 -22.97 7 12 0 187 473.475 8 ↓

Analogs

22050062
22050062
22050067
22050067
22050072
22050072
22050077
22050077

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3R,4R,5S,6S)-2-benzyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3R,4R,5S,6S)-2-benzyloxy-…

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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 -7.87 -15.46 7 12 0 187 473.475 8 ↓

Analogs

22050062
22050062
22050067
22050067
22050072
22050072
22050077
22050077

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S,3S,4R,5S,6S)-2-benzyloxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-( N-[(2S,3S,4R,5S,6S)-2-benzyloxy-…

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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 -7.6 -22.72 7 12 0 187 473.475 8 ↓

Analogs

22050486
22050486
22050492
22050492
22050497
22050497
22050502
22050502

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3R,4S,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-6-benzyloxy-4-hydroxy-2-(hydroxymethyl)tetrahydr N-[(2R,3R,4S,5S,6S)-2-[(2S,3S,4S…

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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) -3.24 -4.66 -19.34 7 13 0 196 514.528 9 ↓

Analogs

22050486
22050486
22050492
22050492
22050497
22050497
22050502
22050502

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4S,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-6-benzyloxy-4-hydroxy-2-(hydroxymethyl)tetrahydr N-[(2R,3S,4S,5S,6S)-2-[(2S,3S,4S…

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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) -3.24 -7.16 -26.24 7 13 0 196 514.528 9 ↓

Analogs

22050486
22050486
22050492
22050492
22050497
22050497
22050502
22050502

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3R,4R,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-6-benzyloxy-4-hydroxy-2-(hydroxymethyl)tetrahydr N-[(2R,3R,4R,5S,6S)-2-[(2S,3S,4S…

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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) -3.24 -6.11 -19.71 7 13 0 196 514.528 9 ↓

Analogs

22050486
22050486
22050492
22050492
22050497
22050497
22050502
22050502

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S,5R,6S)-5-acetamido-6-benzyloxy-4-hydroxy-2-(hydroxymethyl)tetrahydr N-[(2R,3S,4R,5S,6S)-2-[(2S,3S,4S…

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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) -3.24 -7.6 -22.76 7 13 0 196 514.528 9 ↓

Analogs

22051501
22051501
22051506
22051506
22051512
22051512
22051518
22051518

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4R,5R,6S)-2-[(2S,3S,4S,5R,6S)-6-benzyloxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-y [(2R,3R,4R,5R,6S)-2-[(2S,3S,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) -4.64 -9.53 -60.04 6 14 -1 225 511.478 9 ↓

Analogs

22051501
22051501
22051506
22051506
22051512
22051512
22051518
22051518

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4R,5R,6S)-2-[(2S,3S,4S,5R,6R)-6-benzyloxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-y [(2R,3R,4R,5R,6S)-2-[(2S,3S,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) -4.64 -9.7 -56.98 6 14 -1 225 511.478 9 ↓

Analogs

22051501
22051501
22051506
22051506
22051512
22051512
22051518
22051518

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4R,5R,6S)-2-[(2S,3S,4S,5S,6S)-6-benzyloxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-y [(2R,3R,4R,5R,6S)-2-[(2S,3S,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) -4.64 -10.3 -57.31 6 14 -1 225 511.478 9 ↓

Analogs

22051501
22051501
22051506
22051506
22051512
22051512
22051518
22051518

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R,4R,5R,6S)-2-[(2S,3S,4S,5S,6R)-6-benzyloxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-y [(2R,3R,4R,5R,6S)-2-[(2S,3S,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) -4.64 -10.18 -54.78 6 14 -1 225 511.478 9 ↓

Parameters Provided:

ring.id = 20421
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 = 20421 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=20421&filter.purchasability=annotated

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