UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-(4-chlorophenyl)-4-methyl-1,1-dioxo-N-[3-(1-piperidyl)propyl]isothiazol-3-amine 5-(4-chlorophenyl)-4-methyl-1,1-…

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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) 3.53 7.65 -64.39 2 5 1 63 382.937 6 ↓
Hi High (pH 8-9.5) 3.53 6.67 -48.73 1 5 0 65 381.929 6 ↓

Analogs

20900975
20900975
20900978
20900978

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Popular Name: 5-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethyl-1-piperidyl]propyl]-4-methyl-1,1-dioxo-isothiazol-3-am 5-(4-chlorophenyl)-N-[3-[(3R,5R)…

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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) 4.25 8.83 -64.53 2 5 1 63 410.991 6 ↓
Hi High (pH 8-9.5) 4.25 7.85 -47.75 1 5 0 65 409.983 6 ↓

Analogs

20900978
20900978
20900973
20900973

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Popular Name: 5-(4-chlorophenyl)-N-[3-[(3R,5S)-3,5-dimethyl-1-piperidyl]propyl]-4-methyl-1,1-dioxo-isothiazol-3-am 5-(4-chlorophenyl)-N-[3-[(3R,5S)…

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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) 4.25 8.99 -63.01 2 5 1 63 410.991 6 ↓
Hi High (pH 8-9.5) 4.25 8.02 -46.52 1 5 0 65 409.983 6 ↓

Analogs

20900973
20900973
20900975
20900975

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Popular Name: 5-(4-chlorophenyl)-N-[3-[(3S,5S)-3,5-dimethyl-1-piperidyl]propyl]-4-methyl-1,1-dioxo-isothiazol-3-am 5-(4-chlorophenyl)-N-[3-[(3S,5S)…

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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) 4.25 8.83 -64.52 2 5 1 63 410.991 6 ↓
Hi High (pH 8-9.5) 4.25 7.85 -47.73 1 5 0 65 409.983 6 ↓

Analogs

9286815
9286815
9286816
9286816

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Popular Name: N-[3-[(3R,5R)-3,5-dimethyl-1-piperidyl]propyl]-4-methyl-1,1-dioxo-5-phenyl-isothiazol-3-amine N-[3-[(3R,5R)-3,5-dimethyl-1-pip…

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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) 3.57 8.31 -64.22 2 5 1 63 376.546 6 ↓
Hi High (pH 8-9.5) 3.57 7.33 -50.5 1 5 0 65 375.538 6 ↓

Parameters Provided:

ring.id = 82694
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 = 82694 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=82694&filter.purchasability=annotated

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