UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Fluorouracil 5-Fluorouracil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-3-E Thymidylate Synthase (cluster #3 Of 3), Eukaryotic Eukaryotes 7000 0.80 Binding ≤ 10μM
Z103205-4-O A431 (cluster #4 Of 4), Other Other 18 1.20 Functional ≤ 10μM
Z103419-1-O UACC-812 (cluster #1 Of 2), Other Other 3100 0.86 Functional ≤ 10μM
Z50425-14-O Plasmodium Falciparum (cluster #14 Of 22), Other Other 7943 0.79 Functional ≤ 10μM
Z80035-6-O B16 (Melanoma Cells) (cluster #6 Of 7), Other Other 8730 0.79 Functional ≤ 10μM
Z80054-2-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 1500 0.91 Functional ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 5000 0.82 Functional ≤ 10μM
Z80088-4-O CHO (Ovarian Cells) (cluster #4 Of 4), Other Other 5000 0.82 Functional ≤ 10μM
Z80101-1-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1100 0.93 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 6000 0.81 Functional ≤ 10μM
Z80125-6-O DU-145 (Prostate Carcinoma) (cluster #6 Of 9), Other Other 4800 0.83 Functional ≤ 10μM
Z80136-3-O FM3A (Breast Carcinoma Cells) (cluster #3 Of 6), Other Other 180 1.05 Functional ≤ 10μM
Z80156-6-O HL-60 (Promyeloblast Leukemia Cells) (cluster #6 Of 12), Other Other 9500 0.78 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 9450 0.78 Functional ≤ 10μM
Z80166-8-O HT-29 (Colon Adenocarcinoma Cells) (cluster #8 Of 12), Other Other 7300 0.80 Functional ≤ 10μM
Z80186-7-O K562 (Erythroleukemia Cells) (cluster #7 Of 11), Other Other 2400 0.87 Functional ≤ 10μM
Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 4), Other Other 8320 0.79 Functional ≤ 10μM
Z80193-8-O L1210 (Lymphocytic Leukemia Cells) (cluster #8 Of 12), Other Other 970 0.94 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 9600 0.78 Functional ≤ 10μM
Z80268-1-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 2500 0.87 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3000 0.86 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 4400 0.83 Functional ≤ 10μM
Z80362-5-O P388 (Lymphoma Cells) (cluster #5 Of 8), Other Other 609 0.97 Functional ≤ 10μM
Z80390-6-O PC-3 (Prostate Carcinoma Cells) (cluster #6 Of 10), Other Other 16 1.21 Functional ≤ 10μM
Z80485-4-O SK-MEL-28 (Melanoma Cells) (cluster #4 Of 6), Other Other 4500 0.83 Functional ≤ 10μM
Z80490-4-O SK-MES-1 (cluster #4 Of 4), Other Other 310 1.01 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 5700 0.82 Functional ≤ 10μM
Z80526-3-O SW480 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 8100 0.79 Functional ≤ 10μM
Z80532-5-O T-24 (Bladder Carcinoma Cells) (cluster #5 Of 6), Other Other 4100 0.84 Functional ≤ 10μM
Z80583-6-O Vero (Kidney Cells) (cluster #6 Of 7), Other Other 6810 0.80 Functional ≤ 10μM
Z80641-1-O 791T Cell Line (cluster #1 Of 1), Other Other 5500 0.82 Functional ≤ 10μM
Z80653-2-O 9L (Glioma Cells) (cluster #2 Of 2), Other Other 1000 0.93 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 9200 0.78 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 3900 0.84 Functional ≤ 10μM
Z80712-5-O T47D (Breast Carcinoma Cells) (cluster #5 Of 7), Other Other 600 0.97 Functional ≤ 10μM
Z80724-1-O C170 Cell Line (cluster #1 Of 1), Other Other 2000 0.89 Functional ≤ 10μM
Z80742-2-O C6 (Glioma Cells) (cluster #2 Of 3), Other Other 6100 0.81 Functional ≤ 10μM
Z80874-5-O CEM (T-cell Leukemia) (cluster #5 Of 7), Other Other 9230 0.78 Functional ≤ 10μM
Z80928-7-O HCT-116 (Colon Carcinoma Cells) (cluster #7 Of 9), Other Other 8510 0.79 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 9200 0.78 Functional ≤ 10μM
Z81024-6-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #6 Of 8), Other Other 8500 0.79 Functional ≤ 10μM
Z81034-5-O A2780 (Ovarian Carcinoma Cells) (cluster #5 Of 10), Other Other 7210 0.80 Functional ≤ 10μM
Z81041-1-O Prostatic Carcinoma Cells (cluster #1 Of 2), Other Other 6400 0.81 Functional ≤ 10μM
Z81043-2-O N592 (cluster #2 Of 2), Other Other 5400 0.82 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 3600 0.85 Functional ≤ 10μM
Z81115-6-O KB (Squamous Cell Carcinoma) (cluster #6 Of 6), Other Other 4460 0.83 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 6200 0.81 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 4900 0.83 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 9700 0.78 Functional ≤ 10μM
Z81252-9-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #9 Of 11), Other Other 9600 0.78 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 2700 0.87 Functional ≤ 10μM
Z81331-3-O SW-620 (Colon Adenocarcinoma Cells) (cluster #3 Of 6), Other Other 9000 0.78 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 9710 0.78 Functional ≤ 10μM
Z80156-3-O HL-60 (Promyeloblast Leukemia Cells) (cluster #3 Of 4), Other Other 160 1.06 ADME/T ≤ 10μM
Z80192-2-O KM12 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 7940 0.79 ADME/T ≤ 10μM
Z80193-4-O L1210 (Lymphocytic Leukemia Cells) (cluster #4 Of 4), Other Other 560 0.97 ADME/T ≤ 10μM
Z80583-3-O Vero (Kidney Cells) (cluster #3 Of 3), Other Other 200 1.04 ADME/T ≤ 10μM
Z80901-2-O HaCaT (Keratinocytes) (cluster #2 Of 2), Other Other 400 1.00 ADME/T ≤ 10μM
Z80928-2-O HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 2), Other Other 2040 0.89 ADME/T ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 3), Other Other 570 0.97 ADME/T ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 6610 0.81 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) -0.59 -1.23 -13.33 2 4 0 66 130.078 0 ↓
Hi High (pH 8-9.5) -0.13 -4 -48.58 1 4 -1 69 129.07 0 ↓
Mid Mid (pH 6-8) -0.13 -3.14 -32.57 1 4 -1 69 129.07 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

Popular Name: Fascaplysin Fascaplysin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CDK4-2-E Cyclin-dependent Kinase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 550 0.42 Binding ≤ 10μM
CDK6-1-E Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 3400 0.36 Binding ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 184 0.45 Functional ≤ 10μM
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 630 0.41 Functional ≤ 10μM
Z80021-2-O A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other Other 5200 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 4900 0.35 Functional ≤ 10μM
Z80192-1-O KM12 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 4600 0.36 Functional ≤ 10μM
Z80214-1-O M14 (Melanoma Cells) (cluster #1 Of 3), Other Other 920 0.40 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 1500 0.39 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 9300 0.34 Functional ≤ 10μM
Z80488-1-O SK-MEL-5 (Melanoma Cells) (cluster #1 Of 3), Other Other 2000 0.38 Functional ≤ 10μM
Z80498-1-O SN12C (Renal Carcinoma Cells) (cluster #1 Of 3), Other Other 4200 0.36 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 3600 0.36 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4200 0.36 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 5000 0.35 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 600 0.41 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 4200 0.36 Functional ≤ 10μM
Z81245-3-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #3 Of 6), Other Other 560 0.42 Functional ≤ 10μM
Z81246-2-O MDA-N (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 560 0.42 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 360 0.43 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 9600 0.33 Functional ≤ 10μM
Z81281-2-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 5), Other Other 4500 0.36 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 4500 0.36 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3700 0.36 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) 0.28 0.73 -32.06 1 3 1 36 271.299 0 ↓

Analogs

6920406
6920406

Draw Identity 99% 90% 80% 70%

Popular Name: Methotrexate Methotrexate

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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 ↓

Parameters Provided:

annotation.name = Z80192
anotation.type = F10
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 'Z80192' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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