UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13745181
13745181

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Popular Name: (2R,4S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]-4-fluoro-pentanedioic (2R,4S)-2-[[4-[(2,4-diaminopteri…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.35 0.37 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1.35 0.37 Binding ≤ 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) -1.95 6.47 -122.82 5 13 -2 216 470.421 9 ↓
Lo Low (pH 4.5-6) -1.95 6.9 -121 6 13 -1 217 471.429 9 ↓

Analogs

17000503
17000503
17106181
17106181

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Popular Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic (2S)-2-[[4-[(2,4-diaminopteridin…

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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) -2.60 2.21 -124.3 6 14 -2 236 482.457 11 ↓

Analogs

17024233
17024233

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Popular Name: (2S)-2-[[2-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]acetyl]amino]pentanedioic (2S)-2-[[2-[4-[(2,4-diaminopteri…

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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 3.31 -121 6 13 -2 225 452.431 10 ↓

Analogs

17024236
17024236

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Popular Name: (2S)-2-[3-[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]propanoylamino]pentanedioic (2S)-2-[3-[4-[(2,4-diaminopterid…

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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) -1.60 4.11 -119.78 6 13 -2 225 466.458 11 ↓

Analogs

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Popular Name: 4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-N-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]benzamid 4-[(2,4-diaminopteridin-6-yl)met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 2000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50424 Z50424 Cryptosporidium Parvum 2000 0.27 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) -0.54 -1.36 -19.58 7 11 0 176 412.454 8 ↓
Lo Low (pH 4.5-6) -0.54 -0.86 -37.02 8 11 1 178 413.462 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-N-[(1R)-3-hydroxy-1-(hydroxymethyl)propyl]benzamid 4-[(2,4-diaminopteridin-6-yl)met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 2000 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50424 Z50424 Cryptosporidium Parvum 2000 0.27 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) -0.54 -1.35 -19.71 7 11 0 176 412.454 8 ↓
Lo Low (pH 4.5-6) -0.54 -0.85 -36.9 8 11 1 178 413.462 8 ↓

Parameters Provided:

ring.id = 55515
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 = 55515 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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