UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-4-hydroxy-7H-pyrrolo[5,4-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioi (2S)-2-[[4-[(2-amino-4-hydroxy-7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2300 0.25 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 80 0.32 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 1000 0.27 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 8000 0.23 Binding ≤ 10μM
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 2300 0.25 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 10000 0.23 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 4600 0.24 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 1000 0.27 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 120 0.31 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 800 0.28 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) -2.26 6.1 -128.29 6 12 -2 209 426.389 9 ↓
Hi High (pH 8-9.5) -1.80 2.09 -188.08 5 12 -3 212 425.381 9 ↓
Lo Low (pH 4.5-6) -2.26 4.12 -71.51 7 12 -1 206 427.397 9 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methylamino]benzoyl]amin (2S)-2-[[4-[(2-amino-6-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) -2.03 4.77 -128.76 6 12 -2 209 440.416 9 ↓

Parameters Provided:

ring.id = 149044
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 = 149044 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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