UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4212843
4212843
607790
607790

Draw Identity 99% 90% 80% 70%

Popular Name: Colchicine Colchicine

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.27 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1260 0.28 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 780 0.29 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.30 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 5750 0.25 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.28 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.29 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.24 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.26 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4200 0.26 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 22 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 20 0.37 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 53 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 1400 0.28 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 18 0.37 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 12 0.38 Functional ≤ 10μM
Z80024-1-O A9 (Fibroblast Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 40 0.36 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 31 0.36 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 220 0.32 Functional ≤ 10μM
Z80096-1-O CHO-TAX 5-6 (cluster #1 Of 2), Other Other 140 0.33 Functional ≤ 10μM
Z80097-1-O CHO-VV 3-2 (cluster #1 Of 2), Other Other 620 0.30 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 190 0.32 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 10 0.39 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 53 0.35 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 1 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 22 0.37 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.39 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 6 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1900 0.28 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.39 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 15 0.38 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 800 0.29 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 10 0.39 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 33 0.36 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 14 0.38 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 50 0.35 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 71 0.35 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 30 0.36 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 5 0.40 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 390 0.31 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 6 0.40 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 45 0.35 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 1113 0.29 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 9 0.39 Functional ≤ 10μM
Z80720-1-O Burkitts Lymphoma Cells (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 52 0.35 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 3 0.41 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8 0.39 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 40 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 50 0.35 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 70 0.35 Functional ≤ 10μM
Z81054-2-O SF-268 (Glioblastoma Cells) (cluster #2 Of 3), Other Other 50 0.35 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 17 0.38 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 20 0.37 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 93 0.34 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 7 0.39 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.35 Functional ≤ 10μM
Z81281-1-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 5), Other Other 13 0.38 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 14 0.38 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 14 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 140 0.33 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 530 0.30 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 522 0.30 ADME/T ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.39 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.41 ADME/T ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 3), Other Other 210 0.32 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.42 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) 1.10 7.99 -20.74 1 7 0 83 399.443 5 ↓

Analogs

3917708
3917708

Draw Identity 99% 90% 80% 70%

Popular Name: Doxorubicin Doxorubicin

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
Z103196-1-O 22RV1 (cluster #1 Of 2), Other Other 1300 0.21 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2540 0.20 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 940 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 4700 0.19 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 950 0.22 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 430 0.23 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 200 0.24 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 80 0.25 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 17 0.28 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 680 0.22 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 400 0.23 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3100 0.20 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 540 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 6810 0.19 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 1290 0.21 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 710 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 840 0.22 Functional ≤ 10μM
Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2320 0.20 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 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) 0.57 -0.88 -58.15 8 12 1 208 544.533 5 ↓

Analogs

3830631
3830631

Draw Identity 99% 90% 80% 70%

Popular Name: DOXORUBICIN DOXORUBICIN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 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) 0.57 -0.9 -63.19 8 12 1 208 544.533 5 ↓

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: (5-methoxyindol-1-yl)-phenyl-methanone (5-methoxyindol-1-yl)-phenyl-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 7610 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) 3.73 8.86 -8.36 0 3 0 31 251.285 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Entinostat Entinostat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 600 0.31 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 65 0.36 Binding ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 740 0.31 Binding ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 510 0.31 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 940 0.30 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.26 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.30 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 730 0.31 ADME/T ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2000 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.27 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 4160 0.27 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 870 0.30 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 5000 0.27 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 2500 0.28 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 8000 0.25 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 800 0.30 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 1 0.45 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 3000 0.28 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 360 0.32 Functional ≤ 10μM
Z81199-1-O NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.30 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1800 0.29 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 3000 0.28 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3200 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.3 -15.7 4 7 0 106 376.416 7 ↓
Lo Low (pH 4.5-6) 2.03 5.76 -45.32 5 7 1 108 377.424 7 ↓

Analogs

5828039
5828039
5828050
5828050
5828069
5828069

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 1-[4-ethynyl-3,4-dihydroxy-5-(hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 60 0.53 Functional ≤ 10μM
Z80120-2-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 66 0.53 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 24 0.56 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 24 0.56 Functional ≤ 10μM
Z80347-1-O NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.55 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 120 0.51 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 34 0.55 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 29 0.56 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 36 0.55 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 190 0.50 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 18 0.57 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 43 0.54 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) -2.82 -8.58 -11.81 4 8 0 124 268.225 2 ↓

Analogs

5828050
5828050
5828069
5828069
5828032
5828032

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione 1-[4-ethynyl-3,4-dihydroxy-5-(hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 60 0.53 Functional ≤ 10μM
Z80120-2-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 66 0.53 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 24 0.56 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 80 0.52 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 24 0.56 Functional ≤ 10μM
Z80347-1-O NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.55 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 120 0.51 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 34 0.55 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 29 0.56 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 36 0.55 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 190 0.50 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 18 0.57 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 43 0.54 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) -2.82 -8.19 -11.61 4 8 0 124 268.225 2 ↓

Analogs

899213
899213
13456778
13456778
3225
3225

Draw Identity 99% 90% 80% 70%

Popular Name: cis-Trismethoxy Resveratrol cis-Trismethoxy Resveratrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AHR-1-E Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.50 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 132 0.48 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.40 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 3500 0.38 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 3800 0.38 Functional ≤ 10μM
Z80054-4-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 80 0.50 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 240 0.46 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 54 0.51 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 120 0.48 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 218 0.47 Functional ≤ 10μM
Z80526-2-O SW480 (Colon Adenocarcinoma Cells) (cluster #2 Of 6), Other Other 300 0.46 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 220 0.47 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 324 0.45 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 253 0.46 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 280 0.46 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) 4.59 2.19 -7.53 0 3 0 27 270.328 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-2-Methoxy-5-(3,4,5-trimethoxystyryl)aniline (Z)-2-Methoxy-5-(3,4,5-trimethox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.33 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.33 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.40 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.40 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 1000 0.37 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 5 0.51 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 12 0.48 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 8 0.49 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4 0.51 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.51 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 8 0.49 Functional ≤ 10μM
Z80792-1-O Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.52 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 269 0.40 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 7 0.50 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 9 0.49 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.49 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1 0.55 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 45 0.45 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 45 0.45 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) 3.60 1.02 -9.26 2 5 0 62 315.369 6 ↓

Analogs

1591265
1591265
1591410
1591410
1611146
1611146
1612318
1612318
1616881
1616881

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006905 DNC006905

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.37 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.37 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 200 0.43 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.37 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.36 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.36 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.37 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.36 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1500 0.37 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2500 0.36 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 13 0.50 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 15 0.50 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 17 0.49 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 20 0.49 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 20 0.49 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 60 0.46 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 16 0.50 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9 0.51 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) 4.18 2.94 -9.07 0 4 0 36 300.354 6 ↓

Analogs

4265274
4265274
6090974
6090974
12651207
12651207

Draw Identity 99% 90% 80% 70%

Popular Name: 5-FLUOROURIDINE 5-FLUOROURIDINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 50 0.57 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 5 0.65 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 73 0.56 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 14 0.61 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 41 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 5 0.65 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 720 0.48 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 28 0.59 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 26 0.59 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 22 0.60 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 16 0.61 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 14 0.61 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1900 0.44 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.57 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 16 0.61 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 22 0.60 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 45 0.57 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 47 0.57 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) -1.68 -6.46 -14.66 4 8 0 125 262.193 2 ↓
Hi High (pH 8-9.5) -1.22 -9.21 -53.85 3 8 -1 128 261.185 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitoxantrone Hydrochloride Mitoxantrone Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.23 Binding ≤ 10μM
Z100250-1-O Calf Thymus DNA (cluster #1 Of 2), Other Other 400 0.28 Binding ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 9700 0.22 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 1259 0.26 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 10 0.35 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 26 0.33 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 3600 0.24 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6 0.36 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 1 0.39 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 8200 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 66 0.31 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 8700 0.22 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.36 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 10 0.35 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 9 0.35 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 30 0.33 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 28 0.33 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 12 0.35 Functional ≤ 10μM
Z80354-1-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6 0.36 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 4 0.37 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 395 0.28 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7 0.36 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 30 0.33 Functional ≤ 10μM
Z80463-1-O SCOV-3 (cluster #1 Of 1), Other Other 5 0.36 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 16 0.34 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 9800 0.22 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 10 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 8000 0.22 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 3 0.37 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 7200 0.22 Functional ≤ 10μM
Z81017-2-O WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 8 0.35 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 6 0.36 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 20 0.34 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 646 0.27 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 100 0.31 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 960 0.26 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 48 0.32 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 27 0.33 Functional ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 8000 0.22 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) 0.36 -2.16 -97.76 10 10 2 172 446.504 12 ↓
Hi High (pH 8-9.5) 0.36 -3.57 -51.37 9 10 1 168 445.496 12 ↓

Analogs

33822027
33822027
33822028
33822028
1087
1087

Draw Identity 99% 90% 80% 70%

Popular Name: Camptothecin Camptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.31 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.27 Binding ≤ 10μM
CHK1-1-E Serine/threonine-protein Kinase Chk1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR1-1-E Somatostatin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR2-1-E Somatostatin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR3-1-E Somatostatin Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR4-1-E Somatostatin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
SSR5-1-E Somatostatin Receptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 33 0.40 Functional ≤ 10μM
Z100501-1-O Lu1 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 34 0.40 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 304 0.35 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 11 0.43 Functional ≤ 10μM
Z103408-1-O SW626 (cluster #1 Of 2), Other Other 29 0.41 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 160 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 794 0.33 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 29 0.41 Functional ≤ 10μM
Z80012-1-O A 172 (Glioblastoma Cells) (cluster #1 Of 1), Other Other 140 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 24 0.41 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 9550 0.27 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 3960 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 5300 0.28 Functional ≤ 10μM
Z80068-3-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #3 Of 5), Other Other 3 0.46 Functional ≤ 10μM
Z80099-1-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 102 0.38 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 210 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 1 0.48 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 7 0.44 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 89 0.38 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 80 0.38 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 90 0.38 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 80 0.38 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.41 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 35 0.40 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 60 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 3100 0.30 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7420 0.28 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 17 0.42 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 4 0.45 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 18 0.42 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 9 0.43 Functional ≤ 10μM
Z80372-1-O P388CPT5 (cluster #1 Of 1), Other Other 2800 0.30 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 57 0.39 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 1000 0.32 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 40 0.40 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.41 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7860 0.27 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 40 0.40 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 51 0.39 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 53 0.39 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 88 0.38 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 600 0.34 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 40 0.40 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 10 0.43 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 91 0.38 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 7 0.44 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 207 0.36 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 30 0.41 Functional ≤ 10μM
Z80751-1-O Caov-3 Cell Line (cluster #1 Of 1), Other Other 32 0.40 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 45 0.40 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 6 0.44 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 1 0.48 Functional ≤ 10μM
Z80898-1-O NCI-H928 (cluster #1 Of 1), Other Other 8 0.44 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9 0.43 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 60 0.39 Functional ≤ 10μM
Z80930-1-O HEC-1B Cell Line (cluster #1 Of 1), Other Other 8640 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 17 0.42 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.39 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 330 0.35 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 7 0.44 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 59 0.39 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 6 0.44 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 448 0.34 Functional ≤ 10μM
Z81080-1-O KATO-III Cell Line (cluster #1 Of 1), Other Other 1170 0.32 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 9 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 9 0.43 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 400 0.34 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 33 0.40 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 33 0.40 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 86 0.38 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 48 0.39 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 710 0.33 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 940 0.32 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 970 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 2 0.47 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 83 0.38 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 890 0.33 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 500 0.34 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) 2.03 6.76 -12.81 1 6 0 81 348.358 1 ↓

Analogs

388678
388678
489135
489135
3813010
3813010
3830846
3830846
3977743
3977743

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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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 7300 0.42 Binding ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 500 0.52 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 650 0.51 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 92 0.58 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 45 0.61 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 2 0.72 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 120 0.57 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3500 0.45 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 15 0.64 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 130 0.57 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1000 0.49 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.60 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 58 0.60 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 760 0.50 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 7700 0.42 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 69 0.59 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 3 0.70 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 49 0.60 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) -1.72 -5.12 -11.33 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -7.87 -48.56 2 7 -1 108 245.186 2 ↓

Analogs

3977743
3977743
3977744
3977744
4045293
4045293
1457
1457

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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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 7300 0.42 Binding ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 500 0.52 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 650 0.51 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 92 0.58 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 45 0.61 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 2 0.72 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 120 0.57 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3500 0.45 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 15 0.64 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 130 0.57 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1000 0.49 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.60 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 58 0.60 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 760 0.50 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 7700 0.42 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 69 0.59 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 3 0.70 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 49 0.60 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) -1.72 -4.03 -17.41 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -6.78 -57.51 2 7 -1 108 245.186 2 ↓

Analogs

3977743
3977743
3977744
3977744
4045293
4045293
1457
1457

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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And 10 More

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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 7300 0.42 Binding ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 500 0.52 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 650 0.51 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 92 0.58 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 45 0.61 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 2 0.72 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 120 0.57 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3500 0.45 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 15 0.64 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 130 0.57 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1000 0.49 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.60 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 58 0.60 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 760 0.50 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 7700 0.42 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 69 0.59 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 3 0.70 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 49 0.60 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) -1.72 -4.23 -22.26 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -6.98 -63.95 2 7 -1 108 245.186 2 ↓

Analogs

3977743
3977743
3977744
3977744
4045293
4045293
1457
1457

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxy-5-fluorouridine 2'-Deoxy-5-fluorouridine

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And 9 More

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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 7300 0.42 Binding ≤ 10μM
Z80064-6-O CCRF-CEM (T-cell Leukemia) (cluster #6 Of 9), Other Other 500 0.52 Functional ≤ 10μM
Z80101-2-O COLO 320DM (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 650 0.51 Functional ≤ 10μM
Z80120-3-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 92 0.58 Functional ≤ 10μM
Z80164-4-O HT-1080 (Fibrosarcoma Cells) (cluster #4 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 45 0.61 Functional ≤ 10μM
Z80208-1-O L5178Y (Lymphoma Cells) (cluster #1 Of 2), Other Other 2 0.72 Functional ≤ 10μM
Z80268-2-O MKN-28 (Gastric Epithelial Carcinoma Cells) (cluster #2 Of 2), Other Other 120 0.57 Functional ≤ 10μM
Z80269-3-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 3500 0.45 Functional ≤ 10μM
Z80347-2-O NUGC-3 (Gastric Carcinoma Cells) (cluster #2 Of 2), Other Other 15 0.64 Functional ≤ 10μM
Z80525-2-O SW48 (cluster #2 Of 2), Other Other 130 0.57 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 120 0.57 Functional ≤ 10μM
Z80682-9-O A549 (Lung Carcinoma Cells) (cluster #9 Of 11), Other Other 1000 0.49 Functional ≤ 10μM
Z80686-1-O AZ-521 Cell Line (cluster #1 Of 1), Other Other 50 0.60 Functional ≤ 10μM
Z81048-1-O TSU (Prostatic Carcinoma Cells) (cluster #1 Of 2), Other Other 58 0.60 Functional ≤ 10μM
Z81121-1-O KKLS Cell Line (cluster #1 Of 1), Other Other 760 0.50 Functional ≤ 10μM
Z81137-1-O L929 (Fibroblast Cells) (cluster #1 Of 2), Other Other 7700 0.42 Functional ≤ 10μM
Z81170-4-O LNCaP (Prostate Carcinoma) (cluster #4 Of 5), Other Other 69 0.59 Functional ≤ 10μM
Z81330-1-O SNU- (cluster #1 Of 1), Other Other 3 0.70 Functional ≤ 10μM
Z81335-3-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #3 Of 5), Other Other 49 0.60 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) -1.72 -4.89 -10.74 3 7 0 105 246.194 2 ↓
Hi High (pH 8-9.5) -1.26 -7.64 -47.75 2 7 -1 108 245.186 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Combretastatin A4 Combretastatin A4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.34 Binding ≤ 10μM
Q25270-2-E Beta Tubulin (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Functional ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4920 0.32 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z100742-1-O MeWo (Melanoma Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 188 0.41 Functional ≤ 10μM
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103407-2-O SW1990 (cluster #2 Of 2), Other Other 250 0.40 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.35 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 18 0.47 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 5 0.51 Functional ≤ 10μM
Z80064-4-O CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other Other 2 0.53 Functional ≤ 10μM
Z80071-2-O CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 2756 0.34 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.45 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 124 0.42 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 9 0.49 Functional ≤ 10μM
Z80136-2-O FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 42 0.45 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 4 0.51 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 94 0.43 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 5 0.51 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8 0.49 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8 0.49 Functional ≤ 10μM
Z80229-1-O MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 13 0.48 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 5 0.51 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 82 0.43 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 9 0.49 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 16 0.47 Functional ≤ 10μM
Z80353-1-O OVCAR (cluster #1 Of 1), Other Other 3 0.52 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5400 0.32 Functional ≤ 10μM
Z80471-3-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other Other 6 0.50 Functional ≤ 10μM
Z80485-3-O SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 6 0.50 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 45 0.45 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 8 0.49 Functional ≤ 10μM
Z80697-3-O Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80792-1-O Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9 0.49 Functional ≤ 10μM
Z80798-1-O CPT30 Cell Line (cluster #1 Of 1), Other Other 7 0.50 Functional ≤ 10μM
Z80847-3-O FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 4 0.51 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 12 0.48 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 2708 0.34 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 6 0.50 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 38 0.45 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 6 0.50 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2 0.53 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 5 0.51 Functional ≤ 10μM
Z81065-3-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5 0.51 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 10 0.49 Functional ≤ 10μM
Z81233-2-O M21 (Melanoma Cells) (cluster #2 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 4 0.51 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 43 0.45 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 23 0.46 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 ADME/T ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 23 0.46 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.52 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 2 0.53 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 0 0.00 ADME/T ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other Other 5 0.51 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3 0.52 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) 3.47 5.32 -10.67 1 5 0 57 316.353 6 ↓

Analogs

967733
967733

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Ethyl-10-hydroxycamptothecin 7-Ethyl-10-hydroxycamptothecin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.26 Binding ≤ 10μM
Z80014-1-O A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 1 0.43 Functional ≤ 10μM
Z80021-2-O A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other Other 126 0.33 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80045-1-O BT-20 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 316 0.31 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 79 0.34 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5012 0.26 Functional ≤ 10μM
Z80086-1-O CFPAC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 158 0.33 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 19 0.37 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 670 0.30 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 9 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 398 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 370 0.31 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 79 0.34 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 8 0.39 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 6 0.40 Functional ≤ 10μM
Z80381-1-O PANC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 7943 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 36 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 4 0.41 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 720 0.30 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 1 0.43 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 8 0.39 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 40 0.36 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 88 0.34 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 3190 0.27 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 50 0.35 Functional ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 251 0.32 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 1 0.43 Functional ≤ 10μM
Z80891-1-O H4 (Hepatoma Cells) (cluster #1 Of 1), Other Other 316 0.31 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 7 0.39 Functional ≤ 10μM
Z80991-1-O Hs-578T (Breast Carcinoma Cells) (cluster #1 Of 3), Other Other 501 0.30 Functional ≤ 10μM
Z80996-1-O HT1197 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 251 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 80 0.34 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 3162 0.27 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 6310 0.25 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5012 0.26 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 79 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) 2.67 5.17 -12.57 2 7 0 102 392.411 2 ↓

Analogs

35572125
35572125
35643838
35643838

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan hydrochloride Topotecan hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 5 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 13 0.36 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 49 0.33 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 300 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3800 0.24 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.27 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 63 0.33 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 74 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 52 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 880 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1700 0.26 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 601 0.28 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5550 0.24 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 38 0.34 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 31 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 45 0.33 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 0.33 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 26 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 140 0.31 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 48 0.33 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 150 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1500 0.26 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.28 Functional ≤ 10μM
Z80596-1-O WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other Other 1300 0.27 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 160 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.32 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 78 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 104 0.32 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 21 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 56 0.33 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.33 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 7100 0.23 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 8700 0.23 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 339 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.32 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 9 0.36 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 5 0.37 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 79 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1000 0.27 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3 0.38 Functional ≤ 10μM
Z81342-1-O Tumour Cell Lines (cluster #1 Of 1), Other Other 40 0.33 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 3100 0.25 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) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-((2-Hydroxyethyl)thio)-3-methylnaphthalene-1,4-dione 2-((2-Hydroxyethyl)thio)-3-methy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MPIP1-2-E Dual Specificity Phosphatase Cdc25A (cluster #2 Of 2), Eukaryotic Eukaryotes 4560 0.44 Binding ≤ 10μM
Z80118-1-O Detroit 551 (cluster #1 Of 1), Other Other 8170 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5190 0.44 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5160 0.44 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5140 0.44 Functional ≤ 10μM
Z80589-2-O WI-38 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 2), Other Other 7370 0.42 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 8400 0.42 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) 1.77 -1.58 -7.98 1 3 0 54 248.303 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,2R)-2-hydroxy-1-methyl-propyl]sulfanyl-3-methyl-naphthalene-1,4-dione 2-[(1R,2R)-2-hydroxy-1-methyl-pr…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5640 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5530 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) 2.50 5.63 -8.32 1 3 0 54 276.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R,2S)-2-hydroxy-1-methyl-propyl]sulfanyl-3-methyl-naphthalene-1,4-dione 2-[(1R,2S)-2-hydroxy-1-methyl-pr…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5640 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5530 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) 2.50 5.63 -8.42 1 3 0 54 276.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,2R)-2-hydroxy-1-methyl-propyl]sulfanyl-3-methyl-naphthalene-1,4-dione 2-[(1S,2R)-2-hydroxy-1-methyl-pr…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5640 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5530 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) 2.50 5.62 -8.43 1 3 0 54 276.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S,2S)-2-hydroxy-1-methyl-propyl]sulfanyl-3-methyl-naphthalene-1,4-dione 2-[(1S,2S)-2-hydroxy-1-methyl-pr…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5640 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 5530 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) 2.50 5.64 -8.38 1 3 0 54 276.357 3 ↓

Analogs

5298929
5298929

Draw Identity 99% 90% 80% 70%

Popular Name: Trichostatin A Trichostatin A

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And 13 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAH-1-B Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial Bacteria 700 0.39 Binding ≤ 10μM
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDA10-3-E Histone Deacetylase 10 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC4-3-E Histone Deacetylase 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC5-3-E Histone Deacetylase 5 (cluster #3 Of 3), Eukaryotic Eukaryotes 38 0.47 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 81 0.45 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC8-2-E Histone Deacetylase 8 (cluster #2 Of 4), Eukaryotic Eukaryotes 960 0.38 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 800 0.39 Binding ≤ 10μM
NCOR2-2-E Nuclear Receptor Corepressor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 8600 0.32 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
Q9ZTP8-1-E Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SF3B3-1-E Splicing Factor 3B Subunit 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 611 0.40 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.34 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
Z103359-1-O NCI-H661 (cluster #1 Of 1), Other Other 100 0.45 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10 0.51 Functional ≤ 10μM
Z80123-1-O DO4 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 60 0.46 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 20 0.49 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 100 0.45 Functional ≤ 10μM
Z80277-1-O MM96L (Melanoma Cells) (cluster #1 Of 1), Other Other 30 0.48 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 20 0.49 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 280 0.42 Functional ≤ 10μM
Z80513-1-O SQ20B (cluster #1 Of 1), Other Other 200 0.43 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 5000 0.34 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 4000 0.34 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 80 0.45 Functional ≤ 10μM
Z80725-1-O C180-13S (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 60 0.46 Functional ≤ 10μM
Z80857-2-O Friend Leukemia Cell Line (cluster #2 Of 2), Other Other 40 0.47 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 100 0.45 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z80957-1-O HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other Other 1600 0.37 Functional ≤ 10μM
Z81070-1-O JAM Cell Line (cluster #1 Of 1), Other Other 80 0.45 Functional ≤ 10μM
Z81199-1-O NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.45 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 90 0.45 Functional ≤ 10μM
Z80332-1-O NFF (Fibroblast Cells) (cluster #1 Of 1), Other Other 200 0.43 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) 2.68 6.23 -20.9 2 5 0 70 302.374 6 ↓
Ref Reference (pH 7) 2.68 6.23 -20.14 2 5 0 70 302.374 6 ↓
Hi High (pH 8-9.5) 2.68 7.44 -64.15 1 5 -1 72 301.366 6 ↓

Parameters Provided:

annotation.name = Z80269
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 'Z80269' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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