UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]hydrazine [(3,5-dimethylpyrazol-1-yl)-dime…

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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 -4.75 -13.04 3 7 0 90 344.444 2 ↓

Analogs

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Popular Name: 2-[(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]sulfanylacetic 2-[(3,5-dimethylpyrazol-1-yl)-di…

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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) 3.15 11.32 -47.9 0 7 -1 93 403.509 4 ↓

Analogs

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Popular Name: 1-[(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]aminobutan-2-ol 1-[(3,5-dimethylpyrazol-1-yl)-di…

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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) 3.39 8.94 -11.83 2 7 0 85 401.536 5 ↓

Analogs

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Popular Name: 1-[(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]aminobutan-2-ol 1-[(3,5-dimethylpyrazol-1-yl)-di…

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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) 3.39 8.98 -11.67 2 7 0 85 401.536 5 ↓

Analogs

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Popular Name: N-[(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]-N',N'-dimethyl-ethane-1,2-diamine N-[(3,5-dimethylpyrazol-1-yl)-di…

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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) 3.19 11.97 -46.79 2 7 1 69 401.56 5 ↓
Hi High (pH 8-9.5) 3.19 9.5 -12.47 1 7 0 68 400.552 5 ↓

Analogs

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Popular Name: 2-[(3,5-dimethylpyrazol-1-yl)-dimethyl-BLAHyl]sulfanyl-N,N-dimethyl-ethanamine 2-[(3,5-dimethylpyrazol-1-yl)-di…

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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) 3.93 12.82 -42.93 1 6 1 57 418.612 5 ↓
Hi High (pH 8-9.5) 3.93 10.35 -11.54 0 6 0 56 417.604 5 ↓

Analogs

5156891
5156891
6265211
6265211

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Popular Name: 2-[4-(dimethyl-propylsulfanyl-BLAHyl)piperazin-1-yl]ethanol 2-[4-(dimethyl-propylsulfanyl-BL…

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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) 4.11 5.69 -9.58 1 6 0 62 422.62 6 ↓

Analogs

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Popular Name: ethyl-methyl-methylsulfanyl-N-(3-morpholinopropyl)BLAHamine ethyl-methyl-methylsulfanyl-N-(3…

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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) 4.37 6.72 -10.19 1 6 0 60 422.62 7 ↓

Analogs

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Popular Name: ethyl-methyl-methylsulfanyl-N-(3-morpholinopropyl)BLAHamine ethyl-methyl-methylsulfanyl-N-(3…

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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) 4.37 6.66 -10.23 1 6 0 60 422.62 7 ↓

Analogs

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Popular Name: (4-benzhydrylpiperazin-1-yl)-ethylsulfanyl-dimethyl-BLAH (4-benzhydrylpiperazin-1-yl)-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) 7.41 15.04 -7.02 0 5 0 41 530.763 6 ↓

Analogs

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Popular Name: ethyl-methyl-methylsulfanyl-N-(2-morpholinoethyl)BLAHamine ethyl-methyl-methylsulfanyl-N-(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) 4.10 5.95 -9.99 1 6 0 60 408.593 6 ↓

Analogs

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Popular Name: ethyl-methyl-methylsulfanyl-N-(2-morpholinoethyl)BLAHamine ethyl-methyl-methylsulfanyl-N-(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) 4.10 5.87 -10.08 1 6 0 60 408.593 6 ↓

Analogs

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Popular Name: 2-[4-(ethyl-methyl-propylsulfanyl-BLAHyl)piperazin-1-yl]ethanol 2-[4-(ethyl-methyl-propylsulfany…

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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) 4.61 6.33 -8.37 1 6 0 62 436.647 7 ↓

Analogs

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Popular Name: 2-[4-(ethyl-methyl-propylsulfanyl-BLAHyl)piperazin-1-yl]ethanol 2-[4-(ethyl-methyl-propylsulfany…

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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) 4.61 6.32 -8.6 1 6 0 62 436.647 7 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[(amino-ethyl-methyl-BLAHyl)thio]acetamide N-(4-acetylphenyl)-2-[(amino-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) 4.55 -4.51 -21.73 3 7 0 107 456.593 6 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-2-[(amino-ethyl-methyl-BLAHyl)thio]acetamide N-(4-acetylphenyl)-2-[(amino-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) 4.56 -4.46 -21.25 3 7 0 107 456.593 6 ↓
Lo Low (pH 4.5-6) 4.56 -4.29 -39.34 4 7 1 108 457.601 6 ↓

Analogs

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Popular Name: (allylthio)-dimethyl-phenyl-BLAH (allylthio)-dimethyl-phenyl-BLAH

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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) 5.75 -0.95 -7.82 0 3 0 35 368.527 4 ↓

Analogs

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Popular Name: imino(dimethyl)BLAHamine imino(dimethyl)BLAHamine

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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) -2.21 4.3 -31.36 4 5 1 78 251.335 0 ↓

Analogs

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Popular Name: dimethyl-methylsulfanyl-phenyl-BLAHimine dimethyl-methylsulfanyl-phenyl-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) 0.82 9.62 -22.47 2 4 1 52 358.512 2 ↓

Parameters Provided:

ring.id = 1803
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 = 1803 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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