UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 2.34 5.47 -9.42 0 6 0 57 345.49 7 ↓
Lo Low (pH 4.5-6) 2.34 7.84 -42.55 1 6 1 58 346.498 7 ↓

Analogs

8062059
8062059

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Popular Name: 5-(dimethylamino)-3-[[(3R)-3-methyl-1-piperidyl]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[(3R)-3-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) 1.78 6.39 -8.42 0 4 0 24 272.443 3 ↓
Mid Mid (pH 6-8) 1.78 8.76 -32.64 1 4 1 26 273.451 3 ↓

Analogs

8062059
8062059

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Popular Name: 5-(dimethylamino)-3-[[(3S)-3-methyl-1-piperidyl]methyl]-1,3,4-thiadiazole-2-thione 5-(dimethylamino)-3-[[(3S)-3-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) 1.78 6.58 -8.8 0 4 0 24 272.443 3 ↓
Mid Mid (pH 6-8) 1.78 8.95 -33.07 1 4 1 26 273.451 3 ↓

Analogs

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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) 1.64 7.32 -10.45 0 6 0 51 330.479 6 ↓
Lo Low (pH 4.5-6) 1.64 9.66 -36.63 1 6 1 52 331.487 6 ↓

Analogs

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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) 1.64 7.51 -11.93 0 6 0 51 330.479 6 ↓
Lo Low (pH 4.5-6) 1.64 9.85 -37.31 1 6 1 52 331.487 6 ↓

Analogs

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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) 3.06 4.51 -13.08 1 7 0 63 345.494 6 ↓
Mid Mid (pH 6-8) 3.06 6.88 -41.54 2 7 1 64 346.502 6 ↓

Analogs

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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) 3.06 4.7 -14.66 1 7 0 63 345.494 6 ↓
Mid Mid (pH 6-8) 3.06 7.06 -43.65 2 7 1 64 346.502 6 ↓

Analogs

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Popular Name: 1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-N-(3-ethoxypropyl)piperidine-4-carboxam 1-[[5-(dimethylamino)-2-thioxo-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) 1.14 5.76 -16.05 1 7 0 63 387.575 9 ↓
Lo Low (pH 4.5-6) 1.14 8.14 -45.49 2 7 1 64 388.583 9 ↓

Analogs

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Popular Name: (3R)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-N-propyl-piperidine-3-carboxamide (3R)-1-[[5-(dimethylamino)-2-thi…

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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) 1.39 5.56 -12.86 1 6 0 53 343.522 6 ↓
Mid Mid (pH 6-8) 1.39 7.88 -37.69 2 6 1 55 344.53 6 ↓

Analogs

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Popular Name: (3S)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-N-propyl-piperidine-3-carboxamide (3S)-1-[[5-(dimethylamino)-2-thi…

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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) 1.39 5.75 -14.34 1 6 0 53 343.522 6 ↓
Mid Mid (pH 6-8) 1.39 8.07 -38.12 2 6 1 55 344.53 6 ↓

Analogs

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Popular Name: (3R)-N-butyl-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]piperidine-3-carboxamide (3R)-N-butyl-1-[[5-(dimethylamin…

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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) 1.95 6.27 -13.1 1 6 0 53 357.549 7 ↓
Mid Mid (pH 6-8) 1.95 8.67 -37.72 2 6 1 55 358.557 7 ↓

Analogs

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Popular Name: (3S)-N-butyl-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]piperidine-3-carboxamide (3S)-N-butyl-1-[[5-(dimethylamin…

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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) 1.95 6.46 -14.5 1 6 0 53 357.549 7 ↓
Mid Mid (pH 6-8) 1.95 8.86 -38.21 2 6 1 55 358.557 7 ↓

Analogs

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Popular Name: N-[(3R)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]butanamide N-[(3R)-1-[[5-(dimethylamino)-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) 1.56 5.69 -14.63 1 6 0 53 343.522 6 ↓
Mid Mid (pH 6-8) 1.56 8.05 -42.03 2 6 1 55 344.53 6 ↓

Analogs

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Popular Name: N-[(3S)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]butanamide N-[(3S)-1-[[5-(dimethylamino)-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) 1.56 5.88 -16.07 1 6 0 53 343.522 6 ↓
Mid Mid (pH 6-8) 1.56 8.24 -44.23 2 6 1 55 344.53 6 ↓

Analogs

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Popular Name: N-[[(3S)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]methyl]butanamide N-[[(3S)-1-[[5-(dimethylamino)-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) 1.95 8.79 -42.45 2 6 1 55 358.557 7 ↓
Hi High (pH 8-9.5) 1.95 6.38 -14.16 1 6 0 53 357.549 7 ↓

Analogs

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Popular Name: N-[[(3R)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]methyl]butanamide N-[[(3R)-1-[[5-(dimethylamino)-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) 1.95 8.97 -42.62 2 6 1 55 358.557 7 ↓
Hi High (pH 8-9.5) 1.95 6.57 -14.66 1 6 0 53 357.549 7 ↓

Analogs

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Popular Name: 3-[(3R)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]propanamide 3-[(3R)-1-[[5-(dimethylamino)-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) 0.68 4.05 -15.5 2 6 0 67 329.495 6 ↓
Mid Mid (pH 6-8) 0.68 6.39 -40.64 3 6 1 69 330.503 6 ↓

Analogs

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Popular Name: 3-[(3S)-1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-3-piperidyl]propanamide 3-[(3S)-1-[[5-(dimethylamino)-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) 0.68 3.86 -15 2 6 0 67 329.495 6 ↓
Mid Mid (pH 6-8) 0.68 6.21 -40.59 3 6 1 69 330.503 6 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 2.31 8.95 -40.68 1 6 1 52 359.541 5 ↓
Mid Mid (pH 6-8) 2.31 6.56 -11.17 0 6 0 51 358.533 5 ↓

Analogs

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Popular Name: N-[1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-4-piperidyl]-N-methyl-ethanesulfonam N-[1-[[5-(dimethylamino)-2-thiox…

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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) 0.80 4.37 -15.19 0 7 0 62 379.577 6 ↓
Lo Low (pH 4.5-6) 0.80 6.75 -45.67 1 7 1 63 380.585 6 ↓

Analogs

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Popular Name: N-ethyl-N-[1-[(5-methyl-2-thioxo-1,3,4-thiadiazol-3-yl)methyl]-4-piperidyl]methanesulfonamide N-ethyl-N-[1-[(5-methyl-2-thioxo…

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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) 0.29 3.33 -16.26 0 6 0 58 350.535 5 ↓
Lo Low (pH 4.5-6) 0.29 5.69 -49.22 1 6 1 60 351.543 5 ↓

Analogs

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Popular Name: N-[1-[[5-(dimethylamino)-2-thioxo-1,3,4-thiadiazol-3-yl]methyl]-4-piperidyl]-N-ethyl-methanesulfonam N-[1-[[5-(dimethylamino)-2-thiox…

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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) 0.80 4.37 -15.96 0 7 0 62 379.577 6 ↓
Lo Low (pH 4.5-6) 0.80 6.73 -47.59 1 7 1 63 380.585 6 ↓

Analogs

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Popular Name: N-[[1-[(2-thioxo-1,3,4-thiadiazol-3-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(2-thioxo-1,3,4-thiadiazo…

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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) 0.32 3.08 -16.93 1 5 0 50 286.426 4 ↓
Mid Mid (pH 6-8) 0.32 5.45 -48.37 2 5 1 51 287.434 4 ↓

Analogs

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Popular Name: N-[[1-[(5-methylsulfanyl-2-thioxo-1,3,4-thiadiazol-3-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(5-methylsulfanyl-2-thiox…

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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) 1.05 4.34 -14.48 1 5 0 50 332.52 5 ↓
Mid Mid (pH 6-8) 1.05 6.72 -46.77 2 5 1 51 333.528 5 ↓

Analogs

38600094
38600094

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Popular Name: N-[[1-[(5-methyl-2-thioxo-1,3,4-thiadiazol-3-yl)methyl]-4-piperidyl]methyl]acetamide N-[[1-[(5-methyl-2-thioxo-1,3,4-…

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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) 0.04 3.98 -16.16 1 5 0 50 300.453 4 ↓
Mid Mid (pH 6-8) 0.04 6.35 -47.27 2 5 1 51 301.461 4 ↓

Analogs

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Popular Name: N-[1-[(2-thioxo-1,3,4-thiadiazol-3-yl)methyl]-4-piperidyl]propane-1-sulfonamide N-[1-[(2-thioxo-1,3,4-thiadiazol…

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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) 0.83 1.9 -19.9 1 6 0 67 336.508 6 ↓
Mid Mid (pH 6-8) 0.83 4.26 -53.02 2 6 1 68 337.516 6 ↓

Parameters Provided:

ring.id = 123430
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 = 123430 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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