UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

49768030
49768030
31970523
31970523

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Popular Name: [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]m [(2R,3S,4R,5R)-5-(2-amino-7-meth…

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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) -4.22 -3.49 -369.64 5 19 -4 299 535.192 8 ↓
Mid Mid (pH 6-8) -4.22 -4.65 -232.56 6 19 -3 296 536.2 8 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)-N-(2,3-dihydro-1H-benzimidazol-2-yl)methanimine 1-(4-chlorophenyl)-N-(2,3-dihydr…

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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) 3.57 5.23 -38.38 3 3 1 38 258.732 2 ↓

Analogs

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Popular Name: (8R)-2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-(1-piperidyl)-7 (8R)-2-amino-9-[(2R,3S,4S,5S)-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) -0.90 -5.09 -16.88 7 11 0 160 368.394 3 ↓

Analogs

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Popular Name: (8R)-2-amino-9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-(1-piperidyl)-7 (8R)-2-amino-9-[(2S,3S,4S,5S)-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) -0.90 -5.97 -16.91 7 11 0 160 368.394 3 ↓

Analogs

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Popular Name: (8S)-2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-(phenethylamino (8S)-2-amino-9-[(2R,3S,4S,5S)-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) -0.25 -4.32 -17.37 8 11 0 169 404.427 6 ↓
Mid Mid (pH 6-8) -0.25 -2.93 -49.48 9 11 1 174 405.435 6 ↓

Analogs

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Popular Name: (8S)-2-amino-9-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-(phenethylamino (8S)-2-amino-9-[(2S,3S,4S,5S)-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) -0.25 -5.17 -17.46 8 11 0 169 404.427 6 ↓

Analogs

15932293
15932293

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Popular Name: 3-[[2-chloro-6-methoxy-4-[(oxoBLAHylidene)methyl]phenoxy]methyl]benzoic 3-[[2-chloro-6-methoxy-4-[(oxoBL…

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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) 5.39 -2.46 -63.09 1 7 -1 90 493.948 6 ↓

Analogs

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Popular Name: (2S)-3-(2-methoxyethyl)-2-methyl-1-(pyrazin-2-ylmethyl)-2H-benzo[f]benzimidazole-4,9-dione (2S)-3-(2-methoxyethyl)-2-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) 1.86 7.91 -11.39 0 7 0 76 364.405 5 ↓

Analogs

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Popular Name: (2R)-3-(2-methoxyethyl)-2-methyl-1-(pyrazin-2-ylmethyl)-2H-benzo[f]benzimidazole-4,9-dione (2R)-3-(2-methoxyethyl)-2-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) 1.86 7.46 -11.52 0 7 0 76 364.405 5 ↓

Analogs

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Popular Name: [[(2R,3R,4S,5R)-5-(6-amino-2-methylsulfanyl-7,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-y [[(2R,3R,4S,5R)-5-(6-amino-2-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.21 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) -2.67 -3.66 -386.52 5 18 -4 288 551.26 9 ↓
Mid Mid (pH 6-8) -2.67 -3.31 -349.44 6 18 -3 289 552.268 9 ↓
Mid Mid (pH 6-8) -2.67 -4.82 -248.89 6 18 -3 285 552.268 9 ↓

Analogs

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Popular Name: 2-Allyl-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-benzo[d]imidazole-2-carboxylic acid 2-Allyl-1-(tert-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) 2.95 7.78 -54.38 1 6 -1 82 303.338 5 ↓

Analogs

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Popular Name: 2-Allyl-1-(tert-butoxycarbonyl)-2,3-dihydro-1H-benzo[d]imidazole-2-carboxylic acid 2-Allyl-1-(tert-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) 2.95 7.69 -55.65 1 6 -1 82 303.338 5 ↓

Analogs

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Popular Name: 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile 6-(benzylamino)-9-[[3-(trifluoro…

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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 11.02 -9.27 2 6 0 77 410.403 6 ↓

Analogs

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Popular Name: 9-benzyl-6-(phenethylamino)-7,8-dihydropurine-2-carbonitrile 9-benzyl-6-(phenethylamino)-7,8-…

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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) 3.13 10.78 -11.82 2 6 0 77 356.433 6 ↓

Analogs

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Popular Name: 6-(phenethylamino)-9-(3-pyridyl)-7,8-dihydropurine-2-carbonitrile 6-(phenethylamino)-9-(3-pyridyl)…

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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) 2.36 8.6 -15.54 2 7 0 90 343.394 5 ↓
Lo Low (pH 4.5-6) 2.36 9.05 -45.2 3 7 1 91 344.402 5 ↓

Parameters Provided:

ring.id = 109640
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 = 109640 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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