UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,3aR,8aR,9aR)-5,8a-dimethyl-3-[[(3R)-3-methyl-4-(m-tolyl)piperazin-1-yl]methyl]-3,3a,7,8,9,9a-hex (3S,3aR,8aR,9aR)-5,8a-dimethyl-3…

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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) 4.65 13.04 -6.02 0 4 0 33 420.597 3 ↓

Analogs

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Popular Name: (3R,3aR,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-5,8a-dimethyl-3,3a,7,8,9,9a-hexahy (3R,3aR,8aR,9aR)-3-[[4-(3,4-dich…

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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) 5.18 12.07 -8.15 0 4 0 33 461.433 3 ↓

Analogs

4043793
4043793

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Popular Name: (3R,3aR,8aR,9aR)-3-(1,4-dioxa-8-azoniaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,7,8,9,9a-hexahy (3R,3aR,8aR,9aR)-3-(1,4-dioxa-8-…

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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) 2.58 0.98 -35.44 1 5 1 49 374.501 2 ↓

Analogs

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Popular Name: (3S,3aR,8aS,9aR)-5,8a-dimethyl-3-(pyrrolidin-1-ylmethyl)-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2 (3S,3aR,8aS,9aR)-5,8a-dimethyl-3…

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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) 2.71 11.26 -41.69 1 3 1 31 302.438 2 ↓
Hi High (pH 8-9.5) 2.71 8.84 -9.09 0 3 0 30 301.43 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,8aS,9aR)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5,8a-dimethyl-3,3a,7,8,9,9a-hexahydro (3S,3aR,8aS,9aR)-3-(1,4-dioxa-8-…

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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) 2.58 10.86 -43.98 1 5 1 49 374.501 2 ↓
Mid Mid (pH 6-8) 2.58 8.65 -10.92 0 5 0 48 373.493 2 ↓

Parameters Provided:

ring.id = 194941
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 = 194941 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=194941&filter.purchasability=annotated

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