UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Trimetrexate Trimetrexate

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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 7 0.42 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 1500 0.30 Binding ≤ 10μM
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.42 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 2 0.45 Binding ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 27 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 45 0.38 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 Of 4), Other Other 20 0.40 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 770 0.32 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 2 0.45 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.44 Functional ≤ 10μM
Z80409-1-O R2 (cluster #1 Of 1), Other Other 7 0.42 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 8 0.42 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 6 0.43 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.41 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 11 0.41 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 16 0.40 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 5 0.43 Functional ≤ 10μM
Z80815-1-O D54 Cell Line (cluster #1 Of 1), Other Other 60 0.37 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 58 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) 2.19 5.85 -37.21 6 8 1 119 370.433 6 ↓
Hi High (pH 8-9.5) 2.19 5.38 -15.09 5 8 0 118 369.425 6 ↓

Analogs

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Popular Name: PT523 PT523

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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 52 0.24 Binding ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 650 0.21 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 10 0.27 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 0 0.00 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1 0.30 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 0 0.00 Functional ≤ 10μM
Z80192-1-O KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 3 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 1 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4 0.28 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.28 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 5 0.28 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 46 0.24 Functional ≤ 10μM
Z80356-1-O OVCAR-5 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.28 Functional ≤ 10μM
Z80357-1-O OVCAR-8 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 2 0.29 Functional ≤ 10μM
Z80438-1-O RXF 393 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 9 0.27 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 1 0.30 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 1 0.30 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 1 0.30 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 5 0.28 Functional ≤ 10μM
Z80488-2-O SK-MEL-5 (Melanoma Cells) (cluster #2 Of 3), Other Other 6 0.27 Functional ≤ 10μM
Z80551-1-O TK-10 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 10 0.27 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 5 0.28 Functional ≤ 10μM
Z80568-1-O UACC-257 (Melanoma Cells) (cluster #1 Of 1), Other Other 25 0.25 Functional ≤ 10μM
Z80570-3-O UACC-62 (Melanoma Cells) (cluster #3 Of 3), Other Other 2 0.29 Functional ≤ 10μM
Z80575-1-O UO-31 (Renal Carcinoma Cells) (cluster #1 Of 3), Other Other 6 0.27 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 1 0.30 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 1 0.30 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.28 Functional ≤ 10μM
Z80834-1-O EKVX (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.25 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 440 0.21 Functional ≤ 10μM
Z80920-1-O HCC 2998 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1 0.30 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80972-1-O HOP-92 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 8 0.27 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 1 0.30 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 3 0.28 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 5 0.28 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.28 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 2 0.29 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 4 0.28 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 7 0.27 Functional ≤ 10μM
Z81322-1-O SF-539 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 4 0.28 Functional ≤ 10μM
Z81325-1-O SR (Leukemia Cells) (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2 0.29 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 1 0.30 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) -1.11 -10.62 -142.86 7 15 -2 254 571.554 12 ↓

Analogs

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Popular Name: 2-Amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol 2-Amino-7H-pyrrolo[2,3-d]pyrimid…

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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 560 0.80 Binding ≤ 10μM
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.70 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 550 0.80 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) -0.49 1.49 -15.51 3 5 0 84 150.141 0 ↓
Ref Reference (pH 7) -0.20 1.72 -13.5 4 5 0 88 150.141 0 ↓
Hi High (pH 8-9.5) -1.07 0.78 -46.47 2 5 -1 77 149.133 0 ↓

Analogs

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Popular Name: Trimethoprim Trimethoprim

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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 0.34 Binding ≤ 10μM
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.42 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 3620 0.36 Binding ≤ 10μM
B0BL08-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 10 0.53 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2700 0.37 Binding ≤ 10μM
DYR1-1-B Dihydrofolate Reductase Type 1 (cluster #1 Of 1), Bacterial Bacteria 20 0.51 Binding ≤ 10μM
O30463-1-B Dihydrofolate Reductase (cluster #1 Of 1), Bacterial Bacteria 300 0.43 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 152 0.45 Binding ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 103 0.47 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 4000 0.36 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 9309 0.34 Functional ≤ 10μM
Z50472-1-O Toxoplasma Gondii (cluster #1 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) 1.00 4.4 -13.71 4 7 0 106 290.323 5 ↓
Mid Mid (pH 6-8) 1.00 4.89 -42.71 5 7 1 107 291.331 5 ↓

Analogs

11616925
11616925
11616926
11616926
11616927
11616927

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Popular Name: Pralatrexate Pralatrexate

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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 0 0.00 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 450 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) -0.79 -5.3 -123.28 5 12 -2 212 475.465 10 ↓
Mid Mid (pH 6-8) -0.79 -5.08 -114.98 6 12 -1 214 476.473 10 ↓
Mid Mid (pH 6-8) -0.79 -5.09 -115.43 6 12 -1 214 476.473 10 ↓

Analogs

11616926
11616926
11616927
11616927
1536109
1536109

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Popular Name: Pralatrexate Pralatrexate

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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 0 0.00 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 450 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) -0.79 -5.17 -123.54 5 12 -2 213 475.465 10 ↓
Mid Mid (pH 6-8) -0.79 -4.95 -128.49 6 12 -1 214 476.473 10 ↓
Mid Mid (pH 6-8) -0.79 -4.96 -138.36 6 12 -1 214 476.473 10 ↓

Analogs

11616927
11616927
1536109
1536109

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Popular Name: Pralatrexate Pralatrexate

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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 0 0.00 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 450 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) -0.79 -5.17 -123.92 5 12 -2 213 475.465 10 ↓
Mid Mid (pH 6-8) -0.79 -4.95 -128.99 6 12 -1 214 476.473 10 ↓
Mid Mid (pH 6-8) -0.79 -4.96 -138.73 6 12 -1 214 476.473 10 ↓

Analogs

1536109
1536109

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Popular Name: Pralatrexate Pralatrexate

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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 0 0.00 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 450 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) -0.79 -5.3 -123.31 5 12 -2 213 475.465 10 ↓
Mid Mid (pH 6-8) -0.79 -5.07 -113.12 6 12 -1 214 476.473 10 ↓
Mid Mid (pH 6-8) -0.79 -5.09 -112.19 6 12 -1 214 476.473 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Aminopterin Aminopterin

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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 35 0.33 Binding ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z50362-1-O Lactobacillus Casei (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 320 0.28 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 4 0.37 Functional ≤ 10μM
Z80119-1-O Detroit 98 (cluster #1 Of 1), Other Other 2 0.38 Functional ≤ 10μM
Z80171-1-O HuTu80 (cluster #1 Of 1), Other Other 5 0.36 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7900 0.22 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 7 0.36 Functional ≤ 10μM
Z80459-1-O SCC-7 (cluster #1 Of 1), Other Other 4 0.37 Functional ≤ 10μM
Z80830-1-O Ehrlich (Ehrlich Ascites Carcinoma Cells) (cluster #1 Of 1), Other Other 2050 0.25 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 320 0.28 Functional ≤ 10μM
Z81131-1-O L Cells (Fibroblasts) (cluster #1 Of 1), Other Other 2 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) -2.21 4.48 -122.21 6 13 -2 225 438.404 9 ↓
Lo Low (pH 4.5-6) -2.21 4.93 -127.62 7 13 -1 226 439.412 9 ↓

Analogs

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

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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 65 0.30 Binding ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 400 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) -1.90 3.67 -98.2 8 12 0 204 453.507 10 ↓

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 ↓

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

Draw Identity 99% 90% 80% 70%

Popular Name: Edatrexate Edatrexate

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 22 0.32 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 38 0.31 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 830 0.25 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 65 0.30 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) -0.34 -6.43 -124.44 5 12 -2 212 465.47 10 ↓

Analogs

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Popular Name: Edatrexate Edatrexate

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Vendors

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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 22 0.32 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 38 0.31 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 830 0.25 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3 0.35 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 65 0.30 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) -0.34 6.37 -122.1 5 12 -2 213 465.47 10 ↓

Parameters Provided:

annotation.name = DYR_MOUSE
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 'DYR\\_MOUSE' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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