UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6Z)-5-imino-6-[[5-(2-methyl-5-nitro-phenyl)-2-furyl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo[ (6Z)-5-imino-6-[[5-(2-methyl-5-n…

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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) 2.55 10.17 -18.77 1 9 0 130 427.467 4 ↓
Mid Mid (pH 6-8) 2.55 10.08 -117 3 9 2 133 429.483 4 ↓

Analogs

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Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-5-imino-3-methylsulfanyl-[1,2,4]thiadiazolo[ (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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) 2.54 10.02 -26.94 1 10 0 139 457.493 6 ↓
Mid Mid (pH 6-8) 2.54 9.91 -112.49 3 10 2 142 459.509 6 ↓

Analogs

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Popular Name: (6Z)-5-imino-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-3-methylsulfanyl-[1,2,4]thiadiazolo (6Z)-5-imino-6-[[5-(4-methoxy-2-…

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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) 2.16 9.09 -27.2 1 10 0 139 443.466 5 ↓
Mid Mid (pH 6-8) 2.16 8.98 -112.48 3 10 2 142 445.482 5 ↓

Analogs

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Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-3-ethylsulfanyl-5-imino-[1,2,4]thiadiazolo[4 (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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) 2.91 10.9 -26.54 1 10 0 139 471.52 7 ↓
Mid Mid (pH 6-8) 2.91 10.76 -110.57 3 10 2 142 473.536 7 ↓

Analogs

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Popular Name: (6Z)-3-ethylsulfanyl-5-imino-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-[1,2,4]thiadiazolo[ (6Z)-3-ethylsulfanyl-5-imino-6-[…

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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) 2.54 9.99 -26.83 1 10 0 139 457.493 6 ↓
Mid Mid (pH 6-8) 2.54 9.84 -110.65 3 10 2 142 459.509 6 ↓

Analogs

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Popular Name: (6Z)-6-[[5-(4-ethoxy-2-nitro-phenyl)-2-furyl]methylene]-5-imino-3-isobutylsulfanyl-[1,2,4]thiadiazol (6Z)-6-[[5-(4-ethoxy-2-nitro-phe…

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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) 3.66 12.26 -26.21 1 10 0 139 499.574 8 ↓
Mid Mid (pH 6-8) 3.66 12.12 -111.55 3 10 2 142 501.59 8 ↓

Analogs

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Popular Name: (6Z)-5-imino-3-isobutylsulfanyl-6-[[5-(4-methoxy-2-nitro-phenyl)-2-furyl]methylene]-[1,2,4]thiadiazo (6Z)-5-imino-3-isobutylsulfanyl-…

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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) 3.28 11.36 -26.45 1 10 0 139 485.547 7 ↓
Mid Mid (pH 6-8) 3.28 11.21 -111.42 3 10 2 142 487.563 7 ↓

Analogs

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Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(isopropylthio)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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) 3.28 11.76 -26.47 1 10 0 139 485.547 7 ↓
Mid Mid (pH 6-8) 3.28 11.49 -108.59 3 10 2 142 487.563 7 ↓

Analogs

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Popular Name: (Z)-5-imino-3-(isopropylthio)-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-3-(isopropylthio)-6-…

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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) 2.90 10.85 -26.67 1 10 0 139 471.52 6 ↓
Mid Mid (pH 6-8) 2.90 10.62 -106.67 3 10 2 142 473.536 6 ↓

Analogs

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Popular Name: (Z)-5-imino-6-((5-(2-methyl-5-nitrophenyl)furan-2-yl)methylene)-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((5-(2-methyl-5-ni…

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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) 1.43 7.27 -55.76 2 11 1 166 460.473 4 ↓
Hi High (pH 8-9.5) 1.43 7.31 -21.74 1 11 0 164 459.465 4 ↓
Lo Low (pH 4.5-6) 1.43 7.26 -119.78 3 11 2 167 461.481 4 ↓

Analogs

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Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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) 1.41 7.04 -58.18 2 12 1 175 490.499 6 ↓
Hi High (pH 8-9.5) 1.41 7.08 -29.43 1 12 0 173 489.491 6 ↓
Lo Low (pH 4.5-6) 1.41 7.05 -113.19 3 12 2 176 491.507 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-5-imino-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-3-(methylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-6-((5-(4-methoxy-2-n…

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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) 1.04 6.11 -58.32 2 12 1 175 476.472 5 ↓
Hi High (pH 8-9.5) 1.04 6.14 -29.71 1 12 0 173 475.464 5 ↓
Lo Low (pH 4.5-6) 1.04 6.12 -113.27 3 12 2 176 477.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-6-((5-(4-ethoxy-2-nitrophenyl)furan-2-yl)methylene)-5-imino-3-(isopropylsulfonyl)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-6-((5-(4-ethoxy-2-nitropheny…

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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) 2.15 8.79 -29.18 1 12 0 173 517.545 7 ↓

Analogs

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Popular Name: (Z)-5-imino-3-(isopropylsulfonyl)-6-((5-(4-methoxy-2-nitrophenyl)furan-2-yl)methylene)-5H-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7(6H)-one (Z)-5-imino-3-(isopropylsulfonyl…

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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) 1.78 7.65 -28.1 1 12 0 173 503.518 6 ↓

Parameters Provided:

ring.id = 68754
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 = 68754 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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