UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49089997
49089997

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Popular Name: N-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]-methox N-[9-[(2R,3R,4R,5R)-3,4-dihydrox…

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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) -2.63 -2.28 -62.29 4 12 -1 178 374.27 4 ↓
Mid Mid (pH 6-8) -2.00 -2.87 -61.17 4 12 -1 175 374.27 5 ↓
Lo Low (pH 4.5-6) -2.00 -2.37 -38.28 5 12 0 176 375.278 5 ↓

Analogs

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Popular Name: methyl-(2-morpholinoethyl)-diphenyl-BLAHimine methyl-(2-morpholinoethyl)-diphe…

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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) 1.72 9.41 -47.13 2 8 1 83 469.569 5 ↓

Analogs

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Popular Name: methyl-(2-morpholinoethyl)-diphenyl-BLAHimine methyl-(2-morpholinoethyl)-diphe…

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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) 1.72 9.43 -47.58 2 8 1 83 469.569 5 ↓

Analogs

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Popular Name: 3-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4,6-tetrahydropyrimido[4,5-d]pyrimidin-5-one 3-benzyl-7-(3,4-dihydro-1H-isoqu…

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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) 3.62 8 -51.74 1 6 -1 71 372.452 3 ↓
Hi High (pH 8-9.5) 2.99 10.31 -12.01 2 6 0 64 373.46 3 ↓
Mid Mid (pH 6-8) 3.62 8.35 -23.9 2 6 0 72 373.46 3 ↓

Analogs

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Popular Name: nitro-(trifluoromethyl)BLAHimine nitro-(trifluoromethyl)BLAHimine

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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) -0.08 6.67 -27.1 1 9 -1 127 298.164 2 ↓

Analogs

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Popular Name: dihydroxy-imino-dioxo-BLAHtetrol dihydroxy-imino-dioxo-BLAHtetrol

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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) -4.65 -4.17 -159.7 5 18 -2 267 539.287 0 ↓

Analogs

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Popular Name: discadenine discadenine

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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) -1.35 7.58 -77.78 5 8 1 128 305.362 6 ↓
Hi High (pH 8-9.5) -1.35 6.76 -53.87 3 8 -1 125 303.346 6 ↓
Mid Mid (pH 6-8) -1.35 7.04 -63.38 4 8 0 127 304.354 6 ↓

Analogs

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Popular Name: 1-(5-phosphoribosyl)-5'-AMP 1-(5-phosphoribosyl)-5'-AMP

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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) -4.85 -6.23 -308.25 5 19 -4 304 555.286 8 ↓
Mid Mid (pH 6-8) -5.53 -5.68 -267.6 6 19 -3 305 556.294 8 ↓
Lo Low (pH 4.5-6) -5.53 -7.99 -90.89 8 19 -1 299 558.31 8 ↓

Analogs

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Popular Name: 6-(N',N'-dimethylhydrazino)-5-methyl-1H-pyrimidin-2-one 6-(N',N'-dimethylhydrazino)-5-me…

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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) 0.70 0.11 -46.91 1 5 -1 67 167.192 1 ↓
Mid Mid (pH 6-8) 0.07 0.61 -18.43 2 5 0 61 168.2 2 ↓

Analogs

60220181
60220181

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Popular Name: 3-[(4S)-1,3-dioxolan-4-yl]purin-6-amine 3-[(4S)-1,3-dioxolan-4-yl]purin-…

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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) -1.97 2.06 -19.66 2 7 0 89 207.193 1 ↓

Analogs

60220175
60220175

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Popular Name: 3-[(4R)-1,3-dioxolan-4-yl]purin-6-amine 3-[(4R)-1,3-dioxolan-4-yl]purin-…

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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) -1.97 1.66 -12.2 2 7 0 89 207.193 1 ↓

Analogs

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Popular Name: 5-(methylsulfanyl)imidazo[1,2-c]quinazolin-2(3H)-one 5-(methylsulfanyl)imidazo[1,2-c]…

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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) 1.86 4.79 -12.06 0 4 0 47 231.28 1 ↓

Analogs

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Popular Name: 5-[(3-chlorobenzyl)sulfanyl]imidazo[1,2-c]quinazolin-2(3H)-one 5-[(3-chlorobenzyl)sulfanyl]imid…

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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 -2.19 -12.81 0 4 0 47 341.823 3 ↓

Analogs

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Popular Name: (2Z)-3-bromo-2-(2-butoxycarbonylphenyl)iminio-pyrimido[2,1-b]quinazolin-6-olate (2Z)-3-bromo-2-(2-butoxycarbonyl…

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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) 6.44 15.02 -9.95 1 7 0 94 467.323 6 ↓

Analogs

33800287
33800287

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Popular Name: 3-Ethyladenine 3-Ethyladenine

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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 4.18 -16.48 2 5 0 70 163.184 1 ↓

Analogs

14246111
14246111

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Popular Name: N-(4-chlorophenyl)-2-[(4R)-3-oxo-2,4-dihydro-[1,2,4]triazino[4,3-c]quinazolin-4-yl]acetamide N-(4-chlorophenyl)-2-[(4R)-3-oxo…

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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 7.44 -18.72 2 7 0 88 367.796 3 ↓

Analogs

14246110
14246110

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Popular Name: N-(4-chlorophenyl)-2-[(4S)-3-oxo-2,4-dihydro-[1,2,4]triazino[4,3-c]quinazolin-4-yl]acetamide N-(4-chlorophenyl)-2-[(4S)-3-oxo…

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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 7.5 -18.72 2 7 0 88 367.796 3 ↓

Analogs

14246113
14246113

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Popular Name: N-(2-fluorophenyl)-2-[(4R)-3-oxo-2,4-dihydro-[1,2,4]triazino[4,3-c]quinazolin-4-yl]acetamide N-(2-fluorophenyl)-2-[(4R)-3-oxo…

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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) 1.88 7.04 -17.21 2 7 0 88 351.341 3 ↓

Analogs

14246112
14246112

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Popular Name: N-(2-fluorophenyl)-2-[(4S)-3-oxo-2,4-dihydro-[1,2,4]triazino[4,3-c]quinazolin-4-yl]acetamide N-(2-fluorophenyl)-2-[(4S)-3-oxo…

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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) 1.88 7.01 -17.17 2 7 0 88 351.341 3 ↓

Analogs

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Popular Name: (3,4-dimethoxyphenyl)BLAH (3,4-dimethoxyphenyl)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) 2.75 7.78 -13.53 0 5 0 49 313.382 3 ↓
Mid Mid (pH 6-8) 2.75 8.35 -34.09 1 5 1 50 314.39 3 ↓

Analogs

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Popular Name: MFCD03765025 MFCD03765025

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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) 0.00 8.42 -111.83 1 7 -2 109 313.342 5 ↓
Mid Mid (pH 6-8) 0.00 8.24 -66.62 2 7 -1 111 314.35 5 ↓

Analogs

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Popular Name: 6-(2-diethylaminoethyl)-N-phenyl-11H-purino[8,9-b]quinazolin-4-amine 6-(2-diethylaminoethyl)-N-phenyl…

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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) 4.43 16.83 -41.31 2 7 1 67 414.537 6 ↓
Hi High (pH 8-9.5) 5.50 15 -9.09 1 7 0 62 413.529 7 ↓
Lo Low (pH 4.5-6) 5.50 17.24 -78.88 3 7 2 65 415.545 7 ↓

Parameters Provided:

ring.id = 7097
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 = 7097 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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