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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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

Draw Identity 99% 90% 80% 70%

Popular Name: PT523 PT523

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.11 -10.62 -142.86 7 15 -2 254 571.554 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Fascaplysin Fascaplysin

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.28 0.73 -32.06 1 3 1 36 271.299 0 ↓

Analogs

6920406
6920406

Draw Identity 99% 90% 80% 70%

Popular Name: Methotrexate Methotrexate

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.97 6.06 -125.84 5 13 -2 216 452.431 9 ↓
Lo Low (pH 4.5-6) -1.97 6.52 -124.82 6 13 -1 217 453.439 9 ↓

Analogs

1529323
1529323

Draw Identity 99% 90% 80% 70%

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

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Vendors

And 18 More

Activity (Go SEA)

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

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.97 6.03 -126.53 5 13 -2 216 452.431 9 ↓
Lo Low (pH 4.5-6) -1.97 6.57 -124.3 6 13 -1 217 453.439 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Vorinostat Vorinostat

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

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 1300 0.43 Binding ≤ 10μM
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic Eukaryotes 72 0.53 Binding ≤ 10μM
HDA11-3-E Histone Deacetylase 11 (cluster #3 Of 3), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
HDAC1-3-E Histone Deacetylase 1 (cluster #3 Of 4), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC2-4-E Histone Deacetylase 2 (cluster #4 Of 4), Eukaryotic Eukaryotes 921 0.44 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC4-2-E Histone Deacetylase 4 (cluster #2 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 90 0.52 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic Eukaryotes 820 0.45 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 65 0.53 Binding ≤ 10μM
NCOR2-1-E Nuclear Receptor Corepressor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
Q7K6A1-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 440 0.47 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 59 0.53 Binding ≤ 10μM
Q9ZTP8-1-E Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.55 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.38 Functional ≤ 10μM
Q94F81-2-E Histone Deacetylase HD2 (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.54 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 170 0.50 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 4200 0.40 Functional ≤ 10μM
Z103348-2-O NCI-H2122 (cluster #2 Of 2), Other Other 7500 0.38 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 820 0.45 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 800 0.45 Functional ≤ 10μM
Z80054-4-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 8100 0.38 Functional ≤ 10μM
Z80064-7-O CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other Other 950 0.44 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 2120 0.42 Functional ≤ 10μM
Z80156-4-O HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other Other 1200 0.44 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 2400 0.41 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 2000 0.42 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 750 0.45 Functional ≤ 10μM
Z80224-6-O MCF7 (Breast Carcinoma Cells) (cluster #6 Of 14), Other Other 8500 0.37 Functional ≤ 10μM
Z80244-1-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #1 Of 7), Other Other 5000 0.39 Functional ≤ 10μM
Z80322-1-O NCI-H358 (Lung Carcinama Cells) (cluster #1 Of 2), Other Other 2500 0.41 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 6500 0.38 Functional ≤ 10μM
Z80418-9-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #9 Of 9), Other Other 760 0.45 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 2100 0.42 Functional ≤ 10μM
Z80493-3-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #3 Of 6), Other Other 2500 0.41 Functional ≤ 10μM
Z80513-1-O SQ20B (cluster #1 Of 1), Other Other 3000 0.41 Functional ≤ 10μM
Z80514-1-O St-4 (Stomach Carcinoma Cells) (cluster #1 Of 1), Other Other 5200 0.39 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 868 0.45 Functional ≤ 10μM
Z80838-1-O EOL1 (Eosinophilic Cells) (cluster #1 Of 1), Other Other 1000 0.44 Functional ≤ 10μM
Z80857-1-O Friend Leukemia Cell Line (cluster #1 Of 2), Other Other 990 0.44 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 7), Other Other 1900 0.42 Functional ≤ 10μM
Z80877-1-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #1 Of 2), Other Other 7240 0.38 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2060 0.42 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 900 0.45 Functional ≤ 10μM
Z81020-4-O HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other Other 9300 0.37 Functional ≤ 10μM
Z81024-2-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #2 Of 8), Other Other 3448 0.40 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2600 0.41 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 2300 0.42 Functional ≤ 10μM
Z81170-3-O LNCaP (Prostate Carcinoma) (cluster #3 Of 5), Other Other 580 0.46 Functional ≤ 10μM
Z81184-5-O LOX IMVI (Melanoma Cells) (cluster #5 Of 5), Other Other 1300 0.43 Functional ≤ 10μM
Z81245-4-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #4 Of 6), Other Other 1900 0.42 Functional ≤ 10μM
Z81247-6-O HeLa (Cervical Adenocarcinoma Cells) (cluster #6 Of 9), Other Other 460 0.47 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 2200 0.42 Functional ≤ 10μM
Z81280-3-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #3 Of 3), Other Other 3480 0.40 Functional ≤ 10μM
Z81281-4-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #4 Of 5), Other Other 383 0.47 Functional ≤ 10μM
Z81283-1-O NCI-H522 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 832 0.45 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 600 0.46 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3900 0.40 Functional ≤ 10μM
Z80957-2-O HMEC (Microvascular Endothelial Cells) (cluster #2 Of 2), Other Other 1300 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) 2.47 4.41 -18.87 3 5 0 78 264.325 8 ↓

Parameters Provided:

target.name = Z81283-1-O
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'Z81283-1-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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