UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-methyl-9-phenyl-3-(2-pyridylmethylsulfanyl)-2,4,6,7-tetrazabicyclo[4.3.0]nona-2,7,9-trien-5-one 8-methyl-9-phenyl-3-(2-pyridylme…

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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) 3.35 -1.46 -13.97 1 6 0 75 349.419 4 ↓
Lo Low (pH 4.5-6) 3.35 -1.39 -47.14 2 6 1 77 350.427 4 ↓

Analogs

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Popular Name: 2-(dimethylamino)-4-oxo-6,7-dihydroimidazo[1,2-a][1,3,5]triazine-8-carbodithioic 2-(dimethylamino)-4-oxo-6,7-dihy…

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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) 0.99 9.12 -38.25 0 6 -1 54 256.336 2 ↓
Lo Low (pH 4.5-6) 0.99 9.91 -29.81 1 6 0 56 257.344 2 ↓

Analogs

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Popular Name: 1-[2-(2,6-dimethylphenyl)ethyl]-4-(methylamino)-1,3,5-triazin-2-one 1-[2-(2,6-dimethylphenyl)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) 2.22 9.26 -56.36 2 5 1 61 259.333 4 ↓
Mid Mid (pH 6-8) 2.22 8.77 -17.26 1 5 0 60 258.325 4 ↓

Analogs

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Popular Name: 1-(2,3-dimethylphenyl)-4-[(3R)-thiomorpholin-3-yl]-1,3,5-triazin-2-one 1-(2,3-dimethylphenyl)-4-[(3R)-t…

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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) 1.54 7.91 -32.18 2 5 1 61 303.411 2 ↓
Mid Mid (pH 6-8) 1.54 7.22 -48.72 2 5 1 61 303.411 2 ↓
Mid Mid (pH 6-8) 1.54 6.79 -13.6 1 5 0 60 302.403 2 ↓

Analogs

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Popular Name: 1-(2,3-dimethylphenyl)-4-[(3S)-thiomorpholin-3-yl]-1,3,5-triazin-2-one 1-(2,3-dimethylphenyl)-4-[(3S)-t…

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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) 1.54 8.11 -30.96 2 5 1 61 303.411 2 ↓
Mid Mid (pH 6-8) 1.54 6.9 -14.21 1 5 0 60 302.403 2 ↓

Analogs

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Popular Name: 1-(2-butylphenyl)-4-(methylamino)-1,3,5-triazin-2-one 1-(2-butylphenyl)-4-(methylamino…

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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) 2.92 9.76 -46.89 2 5 1 61 259.333 5 ↓
Mid Mid (pH 6-8) 2.92 9.27 -14.73 1 5 0 60 258.325 5 ↓

Analogs

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Popular Name: 1-(2,4-dimethyl-3-pyridyl)-4-(methylamino)-1,3,5-triazin-2-one 1-(2,4-dimethyl-3-pyridyl)-4-(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) 0.84 6.81 -50.33 2 6 1 74 232.267 2 ↓
Mid Mid (pH 6-8) 0.84 6.32 -16.73 1 6 0 73 231.259 2 ↓
Lo Low (pH 4.5-6) 0.84 7.22 -103.6 3 6 2 75 233.275 2 ↓

Analogs

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Popular Name: 4-(aminomethyl)-1-(2,6-dimethylphenyl)-1,3,5-triazin-2-one 4-(aminomethyl)-1-(2,6-dimethylp…

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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 5.53 -30.5 3 5 1 75 231.279 2 ↓
Mid Mid (pH 6-8) 0.80 4.98 -14.87 2 5 0 74 230.271 2 ↓
Mid Mid (pH 6-8) 0.80 5.4 -50.36 3 5 1 75 231.279 2 ↓

Analogs

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Popular Name: 4-(ethylamino)-1-(3-ethyl-2-pyridyl)-1,3,5-triazin-2-one 4-(ethylamino)-1-(3-ethyl-2-pyri…

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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) 1.65 7.07 -17.59 1 6 0 73 245.286 4 ↓
Mid Mid (pH 6-8) 1.65 7.56 -46.05 2 6 1 74 246.294 4 ↓
Lo Low (pH 4.5-6) 1.65 8.02 -104.53 3 6 2 75 247.302 4 ↓

Analogs

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Popular Name: 4-(ethylamino)-1-(2-pyridyl)-1,3,5-triazin-2-one 4-(ethylamino)-1-(2-pyridyl)-1,3…

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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) 0.79 6.6 -22.87 1 6 0 73 217.232 3 ↓
Mid Mid (pH 6-8) 0.79 7.21 -56.93 2 6 1 74 218.24 3 ↓
Lo Low (pH 4.5-6) -2.75 7.25 -106.13 3 6 2 78 219.248 2 ↓

Analogs

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Popular Name: 1-[(2,6-dimethylphenyl)methyl]-4-(methylamino)-1,3,5-triazin-2-one 1-[(2,6-dimethylphenyl)methyl]-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) 2.01 7.7 -15.15 1 5 0 60 244.298 3 ↓
Mid Mid (pH 6-8) 2.01 8.19 -49.65 2 5 1 61 245.306 3 ↓

Analogs

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Popular Name: 1-(2,3-dimethyl-4-pyridyl)-4-(methylamino)-1,3,5-triazin-2-one 1-(2,3-dimethyl-4-pyridyl)-4-(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) 0.84 6.53 -51.27 2 6 1 74 232.267 2 ↓
Mid Mid (pH 6-8) 0.84 6.04 -15.85 1 6 0 73 231.259 2 ↓
Lo Low (pH 4.5-6) 0.84 6.95 -102.78 3 6 2 75 233.275 2 ↓

Analogs

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Popular Name: 2-[(4-methoxybenzyl)sulfanyl]-8-methyl-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-[(4-methoxybenzyl)sulfanyl]-8-…

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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) 3.85 -0.87 -16.2 0 5 0 56 313.382 4 ↓

Analogs

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Popular Name: 2-(methylsulfanyl)-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-(methylsulfanyl)-4H-pyrido[1,2…

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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) 1.80 4.44 -16.54 0 4 0 47 193.231 1 ↓

Analogs

4499777
4499777

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Popular Name: 2-(benzylsulfanyl)-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-(benzylsulfanyl)-4H-pyrido[1,2…

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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) 3.39 -1.22 -17.07 0 4 0 47 269.329 3 ↓

Analogs

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Popular Name: 2-[(4-chlorobenzyl)sulfanyl]-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-[(4-chlorobenzyl)sulfanyl]-4H-…

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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) 4.07 -1.36 -16.34 0 4 0 47 303.774 3 ↓

Analogs

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Popular Name: 2-[(4-methoxybenzyl)sulfanyl]-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-[(4-methoxybenzyl)sulfanyl]-4H…

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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) 3.45 -1.2 -17.93 0 5 0 56 299.355 4 ↓

Analogs

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Popular Name: ethyl 2-[(4-oxo-4H-pyrido[1,2-a][1,3,5]triazin-2-yl)sulfanyl]acetate ethyl 2-[(4-oxo-4H-pyrido[1,2-a]…

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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 6.14 -17.56 0 6 0 74 265.294 5 ↓

Analogs

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Popular Name: 2-{[3-(trifluoromethyl)benzyl]sulfanyl}-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-{[3-(trifluoromethyl)benzyl]su…

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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) 4.26 9.25 -17.9 0 4 0 47 337.326 4 ↓

Analogs

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Popular Name: 2-{[4-(tert-butyl)benzyl]sulfanyl}-4H-pyrido[1,2-a][1,3,5]triazin-4-one 2-{[4-(tert-butyl)benzyl]sulfany…

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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) 5.10 -0.06 -16.68 0 4 0 47 325.437 4 ↓

Analogs

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Popular Name: 4-(benzofuran-5-ylmethylamino)-6-(N,2-dimethyl-6-phenyl-anilino)-1,3,5-triazin-2-ol 4-(benzofuran-5-ylmethylamino)-6…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1500 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1500 0.25 Functional ≤ 10μM

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) 5.51 15.78 -48.1 3 7 1 88 438.511 6 ↓
Hi High (pH 8-9.5) 5.27 14.68 -17.06 2 7 0 90 437.503 5 ↓

Analogs

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Popular Name: 4-[benzofuran-5-ylmethyl(methyl)amino]-6-(2-morpholinoanilino)-1,3,5-triazin-2-ol 4-[benzofuran-5-ylmethyl(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) 3.82 13.64 -45.42 3 9 1 101 433.492 6 ↓
Hi High (pH 8-9.5) 5.09 11.65 -61.05 1 9 -1 103 431.476 6 ↓
Mid Mid (pH 6-8) 3.82 12.84 -43.47 3 9 1 101 433.492 6 ↓

Analogs

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Popular Name: 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-6-(2-methyl-6-phenyl-anilino)-1,3,5-triazin-2-ol 4-[1,3-benzodioxol-5-ylmethyl(me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 130 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 130 0.29 Functional ≤ 10μM

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) 5.66 13.79 -46.89 3 8 1 94 442.499 6 ↓
Hi High (pH 8-9.5) 6.92 11.84 -58.65 1 8 -1 95 440.483 6 ↓
Mid Mid (pH 6-8) 5.66 13.64 -18.75 2 8 0 92 441.491 6 ↓

Analogs

44699071
44699071
1579998
1579998
5462234
5462234
5462236
5462236

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Popular Name: 2-amino-8-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazo[1,2-a][1,3,5]tr 2-amino-8-[(2R,3S,4R,5R)-3,4-dih…

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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 -2.03 -43.51 6 10 1 149 284.252 2 ↓
Hi High (pH 8-9.5) -1.97 -2.55 -21.57 5 10 0 148 283.244 2 ↓

Parameters Provided:

ring.id = 6127
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 = 6127 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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