UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[4-[[5-(allylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[5-(allylamino)-1,3,4-thia…

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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) 2.61 7.11 -20.96 1 6 0 71 355.514 8 ↓

Analogs

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Popular Name: 2-[[5-[(2-methylthiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propyl-acetamide 2-[[5-[(2-methylthiazol-4-yl)met…

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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) 2.44 4.5 -11.95 1 5 0 68 360.555 8 ↓

Analogs

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Popular Name: 2-[methyl(methylsulfonyl)amino]-N-[5-[(2-methylthiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]ac 2-[methyl(methylsulfonyl)amino]-…

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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) 0.81 2.11 -20.25 1 8 0 105 393.541 7 ↓
Mid Mid (pH 6-8) 0.62 0.99 -47.08 0 8 -1 111 392.533 7 ↓

Analogs

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Popular Name: N-[4-[(5-isopropoxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiazol-2-yl]acetamide N-[4-[(5-isopropoxy-1,3,4-thiadi…

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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) 2.28 2.5 -11.68 1 6 0 77 330.46 6 ↓

Analogs

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Popular Name: 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiazol-2-amine 4-[(5-methyl-1,3,4-thiadiazol-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) 1.34 2.52 -10.21 2 4 0 65 244.37 3 ↓

Analogs

40489553
40489553

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Popular Name: 2-ethylsulfanyl-5-[(2-ethylthiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole 2-ethylsulfanyl-5-[(2-ethylthiaz…

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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) 3.40 6.08 -8.25 0 3 0 39 303.503 6 ↓

Parameters Provided:

ring.id = 31390
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 = 31390 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=31390&filter.purchasability=annotated

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