UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3402982
3402982
3402986
3402986
3402989
3402989

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Popular Name: (5R)-3-[2-[2,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-keto-ethyl]-6'-methoxy-s (5R)-3-[2-[2,5-dimethyl-1-[[(2R)…

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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) 2.52 -0.81 -18.47 1 8 0 89 465.55 6 ↓

Analogs

3402986
3402986
3402989
3402989
3402979
3402979

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Popular Name: (5S)-3-[2-[2,5-dimethyl-1-[[(2R)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-keto-ethyl]-6'-methoxy-s (5S)-3-[2-[2,5-dimethyl-1-[[(2R)…

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) 2.52 9.97 -16.01 1 8 0 90 465.55 6 ↓

Analogs

3402989
3402989
3402979
3402979
3402982
3402982

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-[2-[2,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-keto-ethyl]-6'-methoxy-s (5R)-3-[2-[2,5-dimethyl-1-[[(2S)…

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) 2.52 -0.96 -16.62 1 8 0 89 465.55 6 ↓

Analogs

3402979
3402979
3402982
3402982

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-[2-[2,5-dimethyl-1-[[(2S)-tetrahydrofuran-2-yl]methyl]pyrrol-3-yl]-2-keto-ethyl]-6'-methoxy-s (5S)-3-[2-[2,5-dimethyl-1-[[(2S)…

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) 2.52 -0.52 -17.36 1 8 0 89 465.55 6 ↓

Parameters Provided:

ring.id = 244642
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 = 244642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=244642&filter.purchasability=annotated

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