UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (E)-1-[4-(difluoromethylsulfanyl)-3-methoxy-phenyl]-3-(thiadiazol-4-yl)prop-2-en-1-one (E)-1-[4-(difluoromethylsulfanyl…

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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) 3.44 6.3 -11.34 0 4 0 52 328.365 6 ↓

Analogs

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Popular Name: N-[4-[(E)-3-(thiadiazol-4-yl)prop-2-enoyl]phenyl]methanesulfonamide N-[4-[(E)-3-(thiadiazol-4-yl)pro…

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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) 1.70 2.47 -46.88 0 6 -1 91 308.364 5 ↓
Lo Low (pH 4.5-6) 1.70 2.3 -17.22 1 6 0 89 309.372 5 ↓

Analogs

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Popular Name: (E)-1-(3,4-dichlorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (E)-1-(3,4-dichlorophenyl)-3-(th…

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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) 3.75 6.66 -8.02 0 3 0 43 285.155 3 ↓

Analogs

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Popular Name: (E)-1-(2,4-dichlorophenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (E)-1-(2,4-dichlorophenyl)-3-(th…

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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) 3.75 6.71 -8.6 0 3 0 43 285.155 3 ↓

Analogs

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Popular Name: (E)-1-(3-bromo-4-methoxy-phenyl)-3-(thiadiazol-4-yl)prop-2-en-1-one (E)-1-(3-bromo-4-methoxy-phenyl)…

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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) 3.26 5.66 -9.97 0 4 0 52 325.187 4 ↓

Analogs

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Popular Name: (Z)-2-(3,5-dichlorobenzoyl)-3-(thiadiazol-4-yl)prop-2-enenitrile (Z)-2-(3,5-dichlorobenzoyl)-3-(t…

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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) 3.47 7.29 -13.02 0 4 0 67 310.165 3 ↓

Parameters Provided:

ring.id = 174810
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 = 174810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=174810&filter.purchasability=annotated

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