UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12504292
12504292

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Popular Name: Lometrexol Lometrexol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.30 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.27 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.30 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 59 0.32 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 8 0.35 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 16 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 18 0.34 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1500 0.25 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 1500 0.25 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 38 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 31 0.33 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 31 0.33 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) -1.12 8.18 -127.86 5 11 -2 193 441.444 9 ↓
Ref Reference (pH 7) -1.12 7.51 -139.85 5 11 -2 193 441.444 9 ↓
Lo Low (pH 4.5-6) -1.12 5.53 -83.64 6 11 -1 190 442.452 9 ↓

Analogs

21289577
21289577

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Popular Name: (2S)-2-[[4-[2-[(6S)-2-amino-4-hydroxy-5,6,7,8-tetrahydropyrido[6,5-d]pyrimidin-6-yl]ethyl]benzoyl]am (2S)-2-[[4-[2-[(6S)-2-amino-4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.32 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.30 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 30 0.33 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 59 0.32 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 15 0.34 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 16 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 18 0.34 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 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) -1.12 5.35 -138.84 5 11 -2 193 441.444 9 ↓
Lo Low (pH 4.5-6) -1.12 4.23 -86.52 6 11 -1 190 442.452 9 ↓

Analogs

1851132
1851132

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Popular Name: Pemetrexed Disodium Pemetrexed Disodium

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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 460 0.29 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 380 0.29 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 340 0.29 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2300 0.25 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 1100 0.27 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 16 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 22 0.35 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 894 0.27 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 68 0.32 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 894 0.27 ADME/T ≤ 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) -1.53 8.7 -125.85 5 11 -2 197 425.401 9 ↓
Lo Low (pH 4.5-6) -1.53 6.72 -70.62 6 11 -1 194 426.409 9 ↓

Analogs

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Popular Name: (2S)-2-[[5-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propylamino]thiophene-2-carbonyl]amino]pentanedio (2S)-2-[[5-[3-(2,4-diamino-6-oxo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 2060 0.27 Binding ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 1600 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) -2.02 3.88 -138.28 7 12 -2 219 436.45 11 ↓
Ref Reference (pH 7) -2.02 4.52 -127.06 7 12 -2 219 436.45 11 ↓
Lo Low (pH 4.5-6) -2.02 2.59 -68.89 8 12 -1 216 437.458 11 ↓

Analogs

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Popular Name: (2S)-2-[[5-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl]amin (2S)-2-[[5-[4-(2-amino-4-oxo-3,7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 60 0.32 Binding ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 43 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 1 0.39 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 9.19 -125.01 5 11 -2 197 459.484 11 ↓
Lo Low (pH 4.5-6) -0.54 7.26 -68.21 6 11 -1 194 460.492 11 ↓

Analogs

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Popular Name: AG-2033 AG-2033

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FOLR1-1-E Folate Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.34 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 4 0.38 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) -1.36 -8.07 -131.56 5 11 -2 193 465.513 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PDDF PDDF

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 22 0.31 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 90 0.28 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 95 0.28 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.21 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.34 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 750 0.24 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.33 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7000 0.21 Functional ≤ 10μM
Z80443-1-O S180 (Sarcoma Cells) (cluster #1 Of 1), Other Other 1730 0.23 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 1820 0.23 Functional ≤ 10μM
Z80860-1-O GC3/M Cell Line (cluster #1 Of 1), Other Other 2130 0.23 Functional ≤ 10μM
Z80862-1-O GC3/MTK- Cell Line (cluster #1 Of 1), Other Other 1400 0.23 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 2000 0.23 Functional ≤ 10μM
Z81221-1-O Lymphoma Cell Line (cluster #1 Of 1), Other Other 560 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) -0.82 8.37 -132.31 4 11 -2 184 475.461 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CB-3717 CB-3717

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C3SWJ7-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 19 0.31 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 22 0.31 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 48 0.29 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 90 0.28 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 95 0.28 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.29 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 430 0.25 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 75 0.28 Binding ≤ 10μM
PUR2-1-E GAR Transformylase (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.21 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 360 0.26 Binding ≤ 10μM
Z100337-1-O W1-L2 (cluster #1 Of 1), Other Other 440 0.25 Functional ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 750 0.24 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.33 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 60 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7000 0.21 Functional ≤ 10μM
Z80443-1-O S180 (Sarcoma Cells) (cluster #1 Of 1), Other Other 1730 0.23 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 1820 0.23 Functional ≤ 10μM
Z80860-1-O GC3/M Cell Line (cluster #1 Of 1), Other Other 2130 0.23 Functional ≤ 10μM
Z80862-1-O GC3/MTK- Cell Line (cluster #1 Of 1), Other Other 1400 0.23 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 2000 0.23 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 5500 0.21 Functional ≤ 10μM
Z81221-1-O Lymphoma Cell Line (cluster #1 Of 1), Other Other 560 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) -0.82 10.16 -129.42 4 11 -2 184 475.461 10 ↓
Hi High (pH 8-9.5) -0.36 8.12 -191.26 3 11 -3 187 474.453 10 ↓
Lo Low (pH 4.5-6) -0.82 8.22 -71.83 5 11 -1 182 476.469 10 ↓

Parameters Provided:

target.name = PUR2-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PUR2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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