UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

32102923
32102923
32111892
32111892

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Popular Name: 4-(2-naphthyl)-1,3-thiazole-2-carboxylic acid 4-(2-naphthyl)-1,3-thiazole-2-ca…

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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) 3.03 -0.43 -53.93 0 3 -1 53 254.29 2 ↓

Analogs

740839
740839
740845
740845
5685974
5685974

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Popular Name: 2,2-dimethyl-N-[2-[[4-(2-naphthyl)thiazol-2-yl]amino]-2-oxo-ethyl]propanamide 2,2-dimethyl-N-[2-[[4-(2-naphthy…

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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) 4.53 8.32 -12.33 2 5 0 71 367.474 5 ↓
Hi High (pH 8-9.5) 4.35 6.96 -42.52 1 5 -1 77 366.466 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.03 5.67 -12.88 2 6 0 80 341.392 5 ↓

Analogs

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Popular Name: 2-methylsulfanyl-N-[4-(2-naphthyl)thiazol-2-yl]acetamide 2-methylsulfanyl-N-[4-(2-naphthy…

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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) 3.55 9.02 -13.02 1 3 0 42 314.435 4 ↓

Analogs

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Popular Name: N,N-dimethyl-2-[4-(2-naphthyl)thiazol-2-yl]acetamide N,N-dimethyl-2-[4-(2-naphthyl)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) 2.54 8.48 -15.47 0 3 0 33 296.395 3 ↓

Analogs

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Popular Name: 4-(2-naphthyl)thiazole-2-thiol 4-(2-naphthyl)thiazole-2-thiol

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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) 4.24 8.22 -44.55 0 1 -1 13 242.348 1 ↓

Analogs

34363047
34363047
39249349
39249349

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Popular Name: ethyl ethyl

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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 9.13 -12.95 0 3 0 39 283.352 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.27 8.56 -17.27 1 6 0 72 355.419 5 ↓

Parameters Provided:

ring.id = 102659
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 = 102659 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=102659&filter.purchasability=annotated

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