UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (8R,9S,13S,14S,16E)-3-hydroxy-13-methyl-16-(3-pyridylmethylene)-6,7,8,9,11,12,14,15-octahydrocyclope (8R,9S,13S,14S,16E)-3-hydroxy-13…

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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) 3.85 9.38 -11.32 1 3 0 50 359.469 1 ↓
Lo Low (pH 4.5-6) 3.85 9.66 -46.84 2 3 1 51 360.477 1 ↓

Analogs

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Popular Name: (8R,9S,13S,14S,16E)-3-hydroxy-13-methyl-16-(2-pyridylmethylene)-6,7,8,9,11,12,14,15-octahydrocyclope (8R,9S,13S,14S,16E)-3-hydroxy-13…

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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) 3.91 10.27 -9.09 1 3 0 50 359.469 1 ↓
Lo Low (pH 4.5-6) 3.91 10.28 -43.67 2 3 1 51 360.477 1 ↓

Analogs

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Popular Name: (8R,9S,13S,14S,16E)-3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclop (8R,9S,13S,14S,16E)-3-hydroxy-13…

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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) 4.55 9.76 -8.04 1 2 0 37 324.464 1 ↓

Analogs

34423697
34423697
34463600
34463600
34533342
34533342
34568095
34568095

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Popular Name: DNC006186 DNC006186

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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) 5.13 9.94 -8.22 1 2 0 37 338.491 1 ↓

Analogs

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Popular Name: (8R,9S,13S,14S,16E)-16-benzylidene-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phe (8R,9S,13S,14S,16E)-16-benzylide…

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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) 5.26 11.11 -9.22 1 2 0 37 358.481 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006185 DNC006185

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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) 4.98 10.13 -8.36 1 2 0 37 364.51 1 ↓

Analogs

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Popular Name: (8R,9S,13S,14S,16E)-16-(2-furylmethylene)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopent (8R,9S,13S,14S,16E)-16-(2-furylm…

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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) 4.34 9.55 -9.04 1 3 0 50 348.442 1 ↓

Analogs

6490214
6490214
6490217
6490217
6490220
6490220

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Popular Name: (8R,9R,13S,14R,16Z)-16-[(1-ethyl-3-methyl-pyrazol-4-yl)methylene]-3-hydroxy-13-methyl-6,7,8,9,11,12, (8R,9R,13S,14R,16Z)-16-[(1-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) 4.06 0.72 -11.86 1 4 0 55 390.527 2 ↓

Parameters Provided:

ring.id = 225202
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 = 225202 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=225202&filter.purchasability=annotated

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