UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8101064
8101064
8101065
8101065
8101066
8101066

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Popular Name: TE-031 TE-031

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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) 2.90 6.78 -48.92 5 14 1 184 748.972 8 ↓
Hi High (pH 8-9.5) 2.90 4.35 -16.56 4 14 0 183 747.964 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TE-031 TE-031

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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) 2.90 6.05 -46.97 5 14 1 184 748.972 8 ↓
Hi High (pH 8-9.5) 2.90 3.64 -17.46 4 14 0 183 747.964 8 ↓

Analogs

5274022
5274022

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Popular Name: (2S,3S,4R,5R,8S,9S,10S,11R,12R,14R)-9-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl (2S,3S,4R,5R,8S,9S,10S,11R,12R,1…

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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) 2.17 1.18 -12.94 5 10 0 163 546.698 3 ↓

Analogs

5274022
5274022

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4R,5S,8S,9S,10S,11R,12R,14R)-9-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl (2S,3S,4R,5S,8S,9S,10S,11R,12R,1…

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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) 2.17 2.47 -18.46 5 10 0 163 546.698 3 ↓

Analogs

5274022
5274022

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5R,8S,9S,10S,11R,12R,14R)-9-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl (2S,3S,4S,5R,8S,9S,10S,11R,12R,1…

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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) 2.17 1.01 -15.67 5 10 0 163 546.698 3 ↓

Analogs

5274022
5274022

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,4S,5S,8S,9S,10S,11R,12R,14R)-9-[(2S,4R,5R,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl (2S,3S,4S,5S,8S,9S,10S,11R,12R,1…

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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) 2.17 1.03 -15.05 5 10 0 163 546.698 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5R,8S,9S,10R,11R,12R,14R)-5-ethyl-3,4,12-trihydroxy-9-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-4 (2S,3R,4S,5R,8S,9S,10R,11R,12R,1…

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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) 2.44 2.88 -18.43 5 14 0 194 757.959 8 ↓
Mid Mid (pH 6-8) 2.44 5.2 -46.26 6 14 1 195 758.967 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4S,5S,8S,9S,10R,11R,12R,14R)-5-ethyl-3,4,12-trihydroxy-9-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-4 (2S,3R,4S,5S,8S,9S,10R,11R,12R,1…

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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) 2.44 4.56 -19.4 5 14 0 194 757.959 8 ↓
Mid Mid (pH 6-8) 2.44 6.84 -41 6 14 1 195 758.967 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5R,8S,9S,10R,11R,12R,14R)-5-ethyl-3,4,12-trihydroxy-9-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-4 (2S,3R,4R,5R,8S,9S,10R,11R,12R,1…

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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) 2.44 3.77 -13.68 5 14 0 194 757.959 8 ↓
Mid Mid (pH 6-8) 2.44 6.04 -37.07 6 14 1 195 758.967 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,4R,5S,8S,9S,10R,11R,12R,14R)-5-ethyl-3,4,12-trihydroxy-9-[(2S,4R,5R,6S)-5-hydroxy-4-methoxy-4 (2S,3R,4R,5S,8S,9S,10R,11R,12R,1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.44 3.4 -16.23 5 14 0 194 757.959 8 ↓
Mid Mid (pH 6-8) 2.44 5.68 -38.68 6 14 1 195 758.967 8 ↓

Parameters Provided:

ring.id = 1439
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 = 1439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1439&filter.purchasability=annotated

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