UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-4-hydroxy-quinazolin-6-yl)methyl-prop-2-ynyl-amino]-2-fluoro-benzoyl]amino]pent (2S)-2-[[4-[(2-amino-4-hydroxy-q…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.31 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1100 0.23 Functional ≤ 10μM
Z80199-1-O L1210 (R7A) (cluster #1 Of 1), Other Other 6200 0.20 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 600 0.24 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) -0.73 7.42 -134.96 4 11 -2 184 493.451 10 ↓
Hi High (pH 8-9.5) -0.27 6.33 -180.19 3 11 -3 187 492.443 10 ↓
Lo Low (pH 4.5-6) -0.73 6.3 -83.63 5 11 -1 182 494.459 10 ↓

Analogs

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Popular Name: 4-chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxaline 4-chloro-1-phenyl-[1,2,4]triazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.35 Binding ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6000 0.37 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) 4.29 0.57 -12.33 0 4 0 43 280.718 1 ↓

Analogs

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Popular Name: 10-Methylfolic acid; 10-Methylpteroylglutamic acid; Glutamic acid, N-(p-(((2-amino-3,4-dihydro-4-oxo-6-pteridinyl)methyl)methylamino)benzoyl)-, L-; Glutamic acid, N-(p-(((2-amino-4-hydroxy-6-pteridyl)methyl)methylamino)benzoyl)-; L-Glutamic acid, N-(4-((( 10-Methylfolic acid; 10-Methylpt…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.25 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) -2.13 3.18 -145.4 4 13 -2 210 453.415 9 ↓
Lo Low (pH 4.5-6) -2.13 2.05 -85.51 5 13 -1 207 454.423 9 ↓

Analogs

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Popular Name: GW1843 GW1843

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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 710 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
E2QDN0-1-B Thymidylate Synthase (EC 2.1.1.45) (TS) (TSase) (cluster #1 Of 1), Bacterial Bacteria 23 0.29 Binding ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 0 0.00 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) 0.03 12.11 -140.59 2 10 -2 158 498.495 8 ↓
Lo Low (pH 4.5-6) 0.03 10.13 -77.5 3 10 -1 156 499.503 8 ↓

Analogs

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Popular Name: Raltitrexed Raltitrexed

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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 900 0.26 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 900 0.26 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 5700 0.23 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 960 0.26 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 100 0.31 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 6 0.36 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 760 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) -0.67 6.8 -126.25 2 10 -2 158 456.48 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: 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

3869888
3869888
3869889
3869889
3869890
3869890
4228260
4228260
13514393
13514393

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Popular Name: 2'-Deoxyuridine 5'-monophosphate disodium salt 2'-Deoxyuridine 5'-monophosphate…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 2300 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) -2.80 -5.6 -162.37 2 10 -2 156 306.167 4 ↓

Analogs

4228260
4228260
1532629
1532629

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Popular Name: 2'-Deoxyuridine 5'-monophosphate disodium salt 2'-Deoxyuridine 5'-monophosphate…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 2300 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) -2.80 -6.32 -137.45 2 10 -2 156 306.167 4 ↓

Analogs

4228260
4228260
1532629
1532629

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Popular Name: 2'-Deoxyuridine 5'-monophosphate disodium salt 2'-Deoxyuridine 5'-monophosphate…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 2300 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) -2.80 -5.85 -149.9 2 10 -2 156 306.167 4 ↓

Analogs

4228260
4228260
1532629
1532629

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Popular Name: 2'-Deoxyuridine 5'-monophosphate disodium salt 2'-Deoxyuridine 5'-monophosphate…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.39 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 2300 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) -2.80 -6.14 -156.3 2 10 -2 156 306.167 4 ↓

Analogs

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Popular Name: Nolatrexed dihydrochloride Nolatrexed dihydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.51 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 140 0.48 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 810 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3700 0.38 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1100 0.42 Functional ≤ 10μM
Z80862-1-O GC3/MTK- Cell Line (cluster #1 Of 1), Other Other 1000 0.42 Functional ≤ 10μM
Z81217-1-O LY3.7.2C TK-/- Cell Lines (cluster #1 Of 1), Other Other 1500 0.41 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) 1.82 -3.25 -12.39 3 5 0 84 284.344 2 ↓

Analogs

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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 ↓

Analogs

2043126
2043126
3871118
3871118
3871119
3871119
3875881
3875881

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Popular Name: [(2S,3R,5S)-5-(5-fluoro-2,4-diketo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl-phosphate [(2S,3R,5S)-5-(5-fluoro-2,4-dike…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 15 0.52 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 1 0.60 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6800 0.34 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) -2.38 -5.71 -135.06 2 10 -2 156 324.157 4 ↓

Analogs

1529898
1529898

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Popular Name: 5-Fluoro-2'-Deoxyuridine-5'-Monophosphate 5-Fluoro-2'-Deoxyuridine-5'-Mono…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 15 0.52 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 1 0.60 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6800 0.34 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) -2.38 -5.84 -140.72 2 10 -2 156 324.157 4 ↓

Analogs

1529898
1529898

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Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 15 0.52 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 1 0.60 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6800 0.34 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) -2.38 -4.64 -163.61 2 10 -2 156 324.157 4 ↓

Analogs

1529898
1529898

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Popular Name: [5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxyphosphonic [5-(5-fluoro-2,4-dioxo-pyrimidin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 6 0.55 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 15 0.52 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 1 0.60 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 6800 0.34 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) -2.38 -5.54 -139.88 2 10 -2 156 324.157 4 ↓

Analogs

6920406
6920406

Draw Identity 99% 90% 80% 70%

Popular Name: Methotrexate Methotrexate

Find On: PubMed — Wikipedia — Google

Vendors

And 72 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B0BL08-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 7 0.35 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 7 0.35 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
Q81R22-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 15 0.33 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 1800 0.24 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 26 0.32 Functional ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
FOLC-1-E Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.23 Binding ≤ 10μM
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.31 Binding ≤ 10μM
S19A1-1-E Folate Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 0.23 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 880 0.26 Binding ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 5520 0.22 Functional ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 90 0.30 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 6 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 85 0.30 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6600 0.22 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4200 0.23 Functional ≤ 10μM
Z80001-1-O 143B (cluster #1 Of 2), Other Other 9 0.34 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 16 0.33 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.31 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1100 0.25 Functional ≤ 10μM
Z80063-1-O CCRF S-180 (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 8 0.34 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 620 0.26 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 870 0.26 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 77 0.30 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 45 0.31 Functional ≤ 10μM
Z80132-1-O EL4 (Thymoma Cells) (cluster #1 Of 2), Other Other 1570 0.25 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.35 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8 0.34 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 4400 0.23 Functional ≤ 10μM
Z80171-1-O HuTu80 (cluster #1 Of 1), Other Other 9 0.34 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 26 0.32 Functional ≤ 10μM
Z80192-1-O KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 42 0.31 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 10 0.34 Functional ≤ 10μM
Z80214-1-O M14 (Melanoma Cells) (cluster #1 Of 3), Other Other 32 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 900 0.26 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 78 0.30 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 28 0.32 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 400 0.27 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 980 0.25 Functional ≤ 10μM
Z80357-1-O OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 31 0.32 Functional ≤ 10μM
Z80362-8-O P388 (Lymphoma Cells) (cluster #8 Of 8), Other Other 66 0.30 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 27 0.32 Functional ≤ 10μM
Z80407-1-O R1 (cluster #1 Of 1), Other Other 720 0.26 Functional ≤ 10μM
Z80408-1-O R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 985 0.25 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 216 0.28 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 2600 0.24 Functional ≤ 10μM
Z80410-1-O R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 2630 0.24 Functional ≤ 10μM
Z80411-1-O R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 18 0.33 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 40 0.31 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 33 0.32 Functional ≤ 10μM
Z80443-1-O S180 (Sarcoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
Z80455-1-O SCC-15 (cluster #1 Of 1), Other Other 580 0.26 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 8 0.34 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 6 0.35 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 36 0.32 Functional ≤ 10μM
Z80488-2-O SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other Other 87 0.30 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 15 0.33 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 63 0.31 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 22 0.32 Functional ≤ 10μM
Z80568-1-O UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other Other 790 0.26 Functional ≤ 10μM
Z80570-3-O UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other Other 28 0.32 Functional ≤ 10μM
Z80575-1-O UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other Other 191 0.29 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 9 0.34 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 33 0.32 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 5 0.35 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 37 0.32 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 78 0.30 Functional ≤ 10μM
Z80752-1-O Carcinoma Cell Line (cluster #1 Of 1), Other Other 15 0.33 Functional ≤ 10μM
Z80789-1-O Colon 38 (cluster #1 Of 1), Other Other 66 0.30 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 16 0.33 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 13 0.33 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 31 0.32 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 9740 0.21 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 906 0.26 Functional ≤ 10μM
Z80893-1-O H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80920-1-O HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 110 0.30 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 30 0.32 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 25 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 10 0.34 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 52 0.31 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 65 0.30 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 6 0.35 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 6 0.35 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 26 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 100 0.30 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 43 0.31 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 450 0.27 Functional ≤ 10μM
Z81322-1-O SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.32 Functional ≤ 10μM
Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 2), Other Other 33 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 33 0.32 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 30 0.32 Functional ≤ 10μM
Z80253-1-O MEF (Embryonic Fibroblast Cells) (cluster #1 Of 2), Other Other 120 0.29 ADME/T ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 216 0.28 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) -1.97 6.06 -125.84 5 13 -2 216 452.431 9 ↓
Lo Low (pH 4.5-6) -1.97 6.52 -124.82 6 13 -1 217 453.439 9 ↓

Analogs

1529323
1529323

Draw Identity 99% 90% 80% 70%

Popular Name: METHOTREXATE(+/-) METHOTREXATE(+/-)

Find On: PubMed — Wikipedia — Google

Vendors

And 18 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B0BL08-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 9 0.34 Binding ≤ 10μM
Q81R22-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 15 0.33 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 1800 0.24 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 26 0.32 Functional ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.32 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
FOLC-1-E Folylpoly-gamma-glutamate Synthetase (cluster #1 Of 1), Eukaryotic Eukaryotes 3200 0.23 Binding ≤ 10μM
PTR1-1-E Pteridine Reductase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 39 0.31 Binding ≤ 10μM
S19A1-1-E Folate Transporter 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 0.23 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 880 0.26 Binding ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 5520 0.22 Functional ≤ 10μM
Z50266-1-O Enterococcus Faecium (cluster #1 Of 1), Other Other 90 0.30 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 6 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 85 0.30 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 6600 0.22 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 4200 0.23 Functional ≤ 10μM
Z80001-1-O 143B (cluster #1 Of 2), Other Other 9 0.34 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 16 0.33 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.31 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1100 0.25 Functional ≤ 10μM
Z80063-1-O CCRF S-180 (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 8 0.34 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 870 0.26 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 77 0.30 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 45 0.31 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 8 0.34 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 4400 0.23 Functional ≤ 10μM
Z80171-1-O HuTu80 (cluster #1 Of 1), Other Other 9 0.34 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 26 0.32 Functional ≤ 10μM
Z80192-1-O KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 42 0.31 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 10 0.34 Functional ≤ 10μM
Z80214-1-O M14 (Melanoma Cells) (cluster #1 Of 3), Other Other 32 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 900 0.26 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 78 0.30 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 28 0.32 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 400 0.27 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 980 0.25 Functional ≤ 10μM
Z80357-1-O OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 31 0.32 Functional ≤ 10μM
Z80362-8-O P388 (Lymphoma Cells) (cluster #8 Of 8), Other Other 66 0.30 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 27 0.32 Functional ≤ 10μM
Z80407-1-O R1 (cluster #1 Of 1), Other Other 720 0.26 Functional ≤ 10μM
Z80408-1-O R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 985 0.25 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 2600 0.24 Functional ≤ 10μM
Z80410-1-O R2-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 2630 0.24 Functional ≤ 10μM
Z80411-1-O R30dm-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 18 0.33 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 33 0.32 Functional ≤ 10μM
Z80443-1-O S180 (Sarcoma Cells) (cluster #1 Of 1), Other Other 5 0.35 Functional ≤ 10μM
Z80455-1-O SCC-15 (cluster #1 Of 1), Other Other 580 0.26 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 8 0.34 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 6 0.35 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 36 0.32 Functional ≤ 10μM
Z80488-2-O SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other Other 87 0.30 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 15 0.33 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 63 0.31 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 12 0.34 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 22 0.32 Functional ≤ 10μM
Z80568-1-O UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other Other 790 0.26 Functional ≤ 10μM
Z80570-3-O UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other Other 28 0.32 Functional ≤ 10μM
Z80575-1-O UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other Other 191 0.29 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 9 0.34 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 33 0.32 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 3000 0.23 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 5 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 78 0.30 Functional ≤ 10μM
Z80752-1-O Carcinoma Cell Line (cluster #1 Of 1), Other Other 15 0.33 Functional ≤ 10μM
Z80789-1-O Colon 38 (cluster #1 Of 1), Other Other 66 0.30 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 16 0.33 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 13 0.33 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 31 0.32 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 9740 0.21 Functional ≤ 10μM
Z80890-1-O H350.3 (MTX-resistant Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 906 0.26 Functional ≤ 10μM
Z80893-1-O H35 (Reuber Hepatoma Cells) (cluster #1 Of 1), Other Other 10 0.34 Functional ≤ 10μM
Z80920-1-O HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 110 0.30 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 30 0.32 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 25 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 10 0.34 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 52 0.31 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 65 0.30 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 6 0.35 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 26 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 100 0.30 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 43 0.31 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 450 0.27 Functional ≤ 10μM
Z81322-1-O SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.32 Functional ≤ 10μM
Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 2), Other Other 33 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 33 0.32 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 30 0.32 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 216 0.28 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) -1.97 6.03 -126.53 5 13 -2 216 452.431 9 ↓
Lo Low (pH 4.5-6) -1.97 6.57 -124.3 6 13 -1 217 453.439 9 ↓

Analogs

8613263
8613263

Draw Identity 99% 90% 80% 70%

Popular Name: Phenolphthalein Phenolphthalein

Find On: PubMed — Wikipedia — Google

Vendors

And 40 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.35 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 1400 0.34 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) 3.84 5.89 -14.88 2 4 0 67 318.328 2 ↓

Parameters Provided:

annotation.name = TYSY_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'TYSY\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=TYSY_HUMAN&filter.purchasability=purchasable

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