UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: sulfanyl-[(1S)-1-(3-thienyl)ethyl]BLAHone sulfanyl-[(1S)-1-(3-thienyl)ethy…

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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) 3.00 9.64 -10.4 1 3 0 38 334.491 2 ↓
Hi High (pH 8-9.5) 3.46 8.56 -40.06 0 3 -1 41 333.483 2 ↓

Analogs

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Popular Name: sulfanyl-[(1R)-1-(3-thienyl)ethyl]BLAHone sulfanyl-[(1R)-1-(3-thienyl)ethy…

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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) 3.00 9.64 -10.2 1 3 0 38 334.491 2 ↓
Hi High (pH 8-9.5) 3.46 8.58 -39.31 0 3 -1 41 333.483 2 ↓

Analogs

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Popular Name: [(1R)-1,4-dimethylpentyl]-sulfanyl-BLAHone [(1R)-1,4-dimethylpentyl]-sulfan…

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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) 3.74 10.88 -9.03 1 3 0 38 322.499 4 ↓
Hi High (pH 8-9.5) 4.20 9.74 -38.97 0 3 -1 41 321.491 4 ↓

Analogs

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Popular Name: [(1S)-1,4-dimethylpentyl]-sulfanyl-BLAHone [(1S)-1,4-dimethylpentyl]-sulfan…

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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) 3.74 10.88 -9.13 1 3 0 38 322.499 4 ↓
Hi High (pH 8-9.5) 4.20 9.78 -39.03 0 3 -1 41 321.491 4 ↓

Analogs

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Popular Name: sulfanyl(3,3,3-trifluoropropyl)BLAHone sulfanyl(3,3,3-trifluoropropyl)B…

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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) 2.65 8.46 -9.9 1 3 0 38 320.361 3 ↓
Hi High (pH 8-9.5) 3.11 7.16 -35.02 0 3 -1 41 319.353 3 ↓

Analogs

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Popular Name: [(1S)-2-cyclopropyl-1-methyl-ethyl]-sulfanyl-BLAHone [(1S)-2-cyclopropyl-1-methyl-eth…

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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) 2.96 10.21 -9.03 1 3 0 38 306.456 3 ↓
Hi High (pH 8-9.5) 3.42 9.12 -38.14 0 3 -1 41 305.448 3 ↓

Analogs

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Popular Name: [(1R)-2-cyclopropyl-1-methyl-ethyl]-sulfanyl-BLAHone [(1R)-2-cyclopropyl-1-methyl-eth…

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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) 2.96 10.18 -9.35 1 3 0 38 306.456 3 ↓
Hi High (pH 8-9.5) 3.42 9.08 -39.1 0 3 -1 41 305.448 3 ↓

Analogs

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Popular Name: [(1S)-1-(cyclopropylmethyl)propyl]-sulfanyl-BLAHone [(1S)-1-(cyclopropylmethyl)propy…

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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) 3.46 11.26 -8.73 1 3 0 38 320.483 4 ↓
Hi High (pH 8-9.5) 3.92 10.14 -38.21 0 3 -1 41 319.475 4 ↓

Analogs

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Popular Name: [(1R)-1-(cyclopropylmethyl)propyl]-sulfanyl-BLAHone [(1R)-1-(cyclopropylmethyl)propy…

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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) 3.46 11.22 -9.1 1 3 0 38 320.483 4 ↓
Hi High (pH 8-9.5) 3.92 10.1 -39.13 0 3 -1 41 319.475 4 ↓

Analogs

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Popular Name: [(1R,2R,4S)-norbornan-2-yl]-sulfanyl-BLAHone [(1R,2R,4S)-norbornan-2-yl]-sulf…

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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) 2.99 9.99 -8.48 1 3 0 38 318.467 1 ↓
Hi High (pH 8-9.5) 3.45 9.01 -38.59 0 3 -1 41 317.459 1 ↓

Analogs

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Popular Name: [(1R,2S,4S)-norbornan-2-yl]-sulfanyl-BLAHone [(1R,2S,4S)-norbornan-2-yl]-sulf…

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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) 2.99 9.74 -8.02 1 3 0 38 318.467 1 ↓
Hi High (pH 8-9.5) 3.45 8.89 -37.06 0 3 -1 41 317.459 1 ↓

Analogs

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Popular Name: [(1S)-1-cyclopentylethyl]-sulfanyl-BLAHone [(1S)-1-cyclopentylethyl]-sulfan…

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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) 3.60 10.51 -9.29 1 3 0 38 320.483 2 ↓
Hi High (pH 8-9.5) 4.06 9.38 -39.5 0 3 -1 41 319.475 2 ↓

Analogs

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Popular Name: [(1R)-1-cyclopentylethyl]-sulfanyl-BLAHone [(1R)-1-cyclopentylethyl]-sulfan…

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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) 3.60 10.48 -9.37 1 3 0 38 320.483 2 ↓
Hi High (pH 8-9.5) 4.06 9.37 -39.62 0 3 -1 41 319.475 2 ↓

Analogs

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Popular Name: dicyclopropylmethyl(sulfanyl)BLAHone dicyclopropylmethyl(sulfanyl)BLA…

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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) 3.18 10.37 -9.49 1 3 0 38 318.467 3 ↓
Hi High (pH 8-9.5) 3.64 9.09 -39.57 0 3 -1 41 317.459 3 ↓

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) 1.68 8.55 -14.22 1 5 0 64 310.4 3 ↓
Hi High (pH 8-9.5) 2.14 7.42 -43.16 0 5 -1 67 309.392 3 ↓

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) 1.68 8.55 -14.19 1 5 0 64 310.4 3 ↓
Hi High (pH 8-9.5) 2.14 7.41 -43 0 5 -1 67 309.392 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) 2.06 9.47 -13.98 1 5 0 64 324.427 4 ↓
Hi High (pH 8-9.5) 2.51 8.34 -43.32 0 5 -1 67 323.419 4 ↓

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) 2.06 9.47 -14.07 1 5 0 64 324.427 4 ↓
Hi High (pH 8-9.5) 2.51 8.34 -43.36 0 5 -1 67 323.419 4 ↓

Analogs

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Popular Name: [(2S)-3-methoxy-2-methyl-propyl]-sulfanyl-BLAHone [(2S)-3-methoxy-2-methyl-propyl]…

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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) 2.19 7.26 -10.75 1 4 0 47 310.444 4 ↓
Hi High (pH 8-9.5) 2.64 5.95 -39.33 0 4 -1 50 309.436 4 ↓

Analogs

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Popular Name: [(2R)-3-methoxy-2-methyl-propyl]-sulfanyl-BLAHone [(2R)-3-methoxy-2-methyl-propyl]…

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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) 2.19 7.69 -10.52 1 4 0 47 310.444 4 ↓
Hi High (pH 8-9.5) 2.64 6.48 -39.12 0 4 -1 50 309.436 4 ↓

Analogs

6016342
6016342

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Popular Name: 4-(dimethylamino)butyl-sulfanyl-BLAHone 4-(dimethylamino)butyl-sulfanyl-…

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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) 2.03 10.16 -37.84 2 4 1 42 324.495 5 ↓
Hi High (pH 8-9.5) 2.48 8.87 -48.75 1 4 0 45 323.487 5 ↓

Analogs

6497780
6497780
7777846
7777846

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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) 1.66 8.99 -12.32 1 5 0 64 324.427 5 ↓
Hi High (pH 8-9.5) 2.11 7.69 -39.37 0 5 -1 67 323.419 5 ↓

Analogs

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Popular Name: (2-methylthiazol-5-yl)methyl-sulfanyl-BLAHone (2-methylthiazol-5-yl)methyl-sul…

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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) 1.94 8.31 -12.19 1 4 0 51 335.479 2 ↓
Hi High (pH 8-9.5) 2.39 7.02 -39.52 0 4 -1 54 334.471 2 ↓

Analogs

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Popular Name: sulfanyl(thiazol-2-ylmethyl)BLAHone sulfanyl(thiazol-2-ylmethyl)BLAHone

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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) 1.71 7.44 -13.52 1 4 0 51 321.452 2 ↓
Hi High (pH 8-9.5) 2.17 6.15 -41.63 0 4 -1 54 320.444 2 ↓

Analogs

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Popular Name: (2-methylthiazol-4-yl)methyl-sulfanyl-BLAHone (2-methylthiazol-4-yl)methyl-sul…

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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) 1.94 8.22 -12.17 1 4 0 51 335.479 2 ↓
Hi High (pH 8-9.5) 2.39 6.92 -43.13 0 4 -1 54 334.471 2 ↓

Analogs

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Popular Name: (4-methylthiazol-2-yl)methyl-sulfanyl-BLAHone (4-methylthiazol-2-yl)methyl-sul…

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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) 1.94 8.05 -13.74 1 4 0 51 335.479 2 ↓
Hi High (pH 8-9.5) 2.39 6.76 -42.41 0 4 -1 54 334.471 2 ↓

Analogs

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Popular Name: [(1S)-3-(dimethylamino)-1-methyl-propyl]-sulfanyl-BLAHone [(1S)-3-(dimethylamino)-1-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) 2.12 10.11 -34.78 2 4 1 42 324.495 4 ↓
Hi High (pH 8-9.5) 2.58 9.01 -37.93 1 4 0 45 323.487 4 ↓

Analogs

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Popular Name: [(1R)-3-(dimethylamino)-1-methyl-propyl]-sulfanyl-BLAHone [(1R)-3-(dimethylamino)-1-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) 2.12 10.12 -35.11 2 4 1 42 324.495 4 ↓
Hi High (pH 8-9.5) 2.58 8.97 -38.41 1 4 0 45 323.487 4 ↓

Parameters Provided:

ring.id = 212084
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 = 212084 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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