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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5328002
5328002

Draw Identity 99% 90% 80% 70%

Popular Name: N-deacetylcolchicine N-deacetylcolchicine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.30 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.36 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 200 0.36 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) 0.39 0.46 -57.91 3 6 1 81 358.414 4 ↓

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

1730746
1730746

Draw Identity 99% 90% 80% 70%

Popular Name: 2-DemethylColchicine 2-DemethylColchicine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 4800 0.27 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 260 0.33 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 260 0.33 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) 0.83 0.25 -20.87 2 7 0 94 385.416 4 ↓

Analogs

3978074
3978074
4245659
4245659
4245660
4245660
4467870
4467870
11592709
11592709

Draw Identity 99% 90% 80% 70%

Popular Name: Zidovudine Zidovudine

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And 37 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.38 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.60 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 1), Other Other 20 0.57 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 4 0.62 Functional ≤ 10μM
Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 23 0.56 Functional ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 3400 0.40 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 7 0.60 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 46 0.54 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9600 0.37 Functional ≤ 10μM
Z50609-1-O Simian Immunodeficiency Virus (cluster #1 Of 2), Other Other 12 0.58 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 9 0.59 Functional ≤ 10μM
Z50664-1-O Rauscher Murine Leukemia Virus (cluster #1 Of 1), Other Other 23 0.56 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 9 0.59 Functional ≤ 10μM
Z50737-1-O Human Immunodeficiency Virus 3 (cluster #1 Of 1), Other Other 40 0.55 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 9 0.59 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 6 0.61 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 6 0.61 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 95 0.52 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 6180 0.38 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 6 0.61 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 6 0.61 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 10 0.59 Functional ≤ 10μM
Z80384-1-O PBL (Peripheral Blood Lymphocytes) (cluster #1 Of 1), Other Other 29 0.56 Functional ≤ 10μM
Z80516-1-O SUP-T1 (cluster #1 Of 1), Other Other 50 0.54 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 40 0.55 Functional ≤ 10μM
Z80683-1-O ATH8 Cell Line (cluster #1 Of 1), Other Other 400 0.47 Functional ≤ 10μM
Z80688-1-O B(EBV+) Cell Line (cluster #1 Of 1), Other Other 1 0.66 Functional ≤ 10μM
Z80721-1-O BxT Cell Line (cluster #1 Of 1), Other Other 55 0.53 Functional ≤ 10μM
Z80737-1-O C3H/3T3 (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other Other 20 0.57 Functional ≤ 10μM
Z80760-1-O CFU-GM Cell Line (cluster #1 Of 1), Other Other 1500 0.43 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 870 0.45 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9 0.59 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 10 0.59 Functional ≤ 10μM
Z81223-1-O M Cell Line (cluster #1 Of 1), Other Other 15 0.58 Functional ≤ 10μM
Z81247-7-O HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other Other 9 0.59 Functional ≤ 10μM
Z80874-3-O CEM (T-cell Leukemia) (cluster #3 Of 4), Other Other 700 0.45 ADME/T ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 45 0.54 ADME/T ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 6 0.61 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 6 0.61 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 8 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) -0.10 -3.76 -14.65 2 9 0 134 267.245 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Oleanolic acid Oleanolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 7500 0.22 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 7600 0.22 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 3400 0.23 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2250 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 6400 0.22 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4800 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3700 0.23 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) 6.73 12.27 -52.74 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.73 10.3 -5.37 2 3 0 58 456.711 1 ↓

Analogs

3978828
3978828
3978829
3978829
4273370
4273370
4273371
4273371
4273372
4273372

Draw Identity 99% 90% 80% 70%

Popular Name: Ursolic acid Ursolic acid

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And 19 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-2-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.24 Binding ≤ 10μM
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 8500 0.22 Binding ≤ 10μM
PA21B-3-E Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic Eukaryotes 2900 0.23 Binding ≤ 10μM
PA2A-1-E Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GA-3-E Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GD-2-E Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
PA2GE-2-E Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PA2GF-2-E Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.36 Binding ≤ 10μM
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.23 Binding ≤ 10μM
PTN2-2-E T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic Eukaryotes 6700 0.22 Binding ≤ 10μM
PYGM-1-E Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic Eukaryotes 9000 0.21 Binding ≤ 10μM
Q7T3S7-1-E Phospholipase A2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1430 0.25 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50418-4-O Trypanosoma Brucei (cluster #4 Of 6), Other Other 4000 0.23 Functional ≤ 10μM
Z50420-3-O Trypanosoma Brucei Brucei (cluster #3 Of 7), Other Other 2200 0.24 Functional ≤ 10μM
Z50466-5-O Trypanosoma Cruzi (cluster #5 Of 8), Other Other 4000 0.23 Functional ≤ 10μM
Z50472-2-O Toxoplasma Gondii (cluster #2 Of 4), Other Other 1000 0.25 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 1800 0.24 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4400 0.23 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) 6.79 12.05 -49.78 1 3 -1 60 455.703 1 ↓
Lo Low (pH 4.5-6) 6.79 10.29 -5.45 2 3 0 58 456.711 1 ↓

Analogs

5520495
5520495
1731696
1731696
1584949
1584949
1587241
1587241

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014542 DNC014542

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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 700 0.30 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.30 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.30 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.30 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.30 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 650 0.30 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.30 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.30 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 650 0.30 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.30 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.30 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.30 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.30 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.30 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2 0.42 Functional ≤ 10μM
Z80053-1-O CA46 (Burkitts Lymphoma Cells) (cluster #1 Of 1), Other Other 4500 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.30 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 8 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 400 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 500 0.30 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.30 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1 0.43 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), 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) 2.17 1.35 -20.03 1 6 0 73 415.511 5 ↓

Analogs

4716552
4716552
4995154
4995154
4995155
4995155
4995156
4995156
8951991
8951991

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Popular Name: Betulinic acid Betulinic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPOLB-2-E DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic Eukaryotes 6500 0.22 Binding ≤ 10μM
GPBAR-2-E G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2170 0.24 Functional ≤ 10μM
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 7260 0.22 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 5200 0.22 Functional ≤ 10μM
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 4100 0.23 Functional ≤ 10μM
Z50602-3-O Human Herpesvirus 1 (cluster #3 Of 5), Other Other 8200 0.22 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 3100 0.23 Functional ≤ 10μM
Z50636-1-O Sindbis Virus (cluster #1 Of 3), Other Other 500 0.27 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 7000 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 6480 0.22 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 6650 0.22 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 1400 0.25 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 36 0.32 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 27 0.32 Functional ≤ 10μM
Z81247-4-O HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other Other 26 0.32 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 900 0.26 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) 7.04 12.1 -48.88 1 3 -1 60 455.703 2 ↓
Lo Low (pH 4.5-6) 7.04 10.34 -5.48 2 3 0 58 456.711 2 ↓

Analogs

1731696
1731696
5203255
5203255

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Popular Name: 2-Demethylthiocolchicine 2-Demethylthiocolchicine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 52 0.36 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 47 0.37 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.89 -0.72 -19.94 2 6 0 84 401.484 4 ↓

Analogs

5327908
5327908
27638214
27638214

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Popular Name: Thiocolciran Thiocolciran

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1300 0.32 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.31 Functional ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.32 Functional ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.32 Functional ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.32 Functional ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.32 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 13 0.42 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 40 0.40 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4200 0.29 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 2 0.47 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 13 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) 1.45 -0.53 -57.56 3 5 1 72 374.482 4 ↓

Analogs

44306705
44306705

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Popular Name: Bevirimat Bevirimat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 96 0.23 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 96 0.23 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 7000 0.17 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3500 0.18 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) 7.90 5.83 -100.58 0 6 -2 106 582.822 7 ↓

Analogs

3936686
3936686

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Popular Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(4-hydroxy-4-oxo-butanoyl)oxy-1-isopropenyl-5a,5b,8,8, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NR1H4-2-E Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 4000 0.19 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 4000 0.19 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) 7.02 17.62 -93.02 0 6 -2 107 554.768 7 ↓
Lo Low (pH 4.5-6) 7.02 15.92 -45.86 1 6 -1 104 555.776 7 ↓

Analogs

2540804
2540804

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Popular Name: 2,2,2-trifluoro-N-(hydroxy-trimethoxy-oxo-BLAHyl)-acetamide 2,2,2-trifluoro-N-(hydroxy-trime…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 200 0.30 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 570 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) 1.71 7.43 -57.4 1 7 -1 97 438.378 5 ↓
Mid Mid (pH 6-8) 1.71 6.52 -20.29 2 7 0 94 439.386 5 ↓
Mid Mid (pH 6-8) 1.71 6.66 -15.65 2 7 0 94 439.386 5 ↓

Analogs

33831878
33831878
42875583
42875583

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Popular Name: pomolic acid pomolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PTN1-3-E Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic Eukaryotes 3900 0.22 Binding ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3000 0.23 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) 5.84 0.23 -57.29 2 4 -1 80 471.702 1 ↓

Analogs

16030234
16030234

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Popular Name: Trimethylcolchicinate Trimethylcolchicinate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1200 0.33 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 1300 0.33 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) 0.12 5.38 -73.48 3 6 0 95 343.379 3 ↓
Hi High (pH 8-9.5) 0.12 5.19 -54.3 2 6 -1 94 342.371 3 ↓
Hi High (pH 8-9.5) 0.12 5.24 -54.12 2 6 -1 94 342.371 3 ↓

Analogs

6381592
6381592
600322
600322
608231
608231

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Popular Name: (-)-calanolide B (-)-calanolide B

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 970 0.31 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 300 0.34 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 5900 0.27 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 7310 0.27 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 7420 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 486 0.33 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9800 0.26 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.50 1.8 -12.23 1 5 0 68 370.445 2 ↓

Analogs

4583474
4583474

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Popular Name: 17,17,17-Trifluorocolchicine; BRN 3021687; Colchicine, 17,17,17-trifluoro-; LS-54692; N-Deacetyl-N-(trifluoroacetyl)colchicine; NSC 305987 17,17,17-Trifluorocolchicine; BR…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.36 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9 0.35 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) 1.99 4.13 -19.02 1 7 0 83 453.413 6 ↓

Analogs

1571736
1571736

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Popular Name: 2,2,2-trifluoro-N-(tetramethoxy-oxo-BLAHyl)-acetamide 2,2,2-trifluoro-N-(tetramethoxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 660 0.27 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 660 0.27 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 4.07 -20.08 1 7 0 83 453.413 6 ↓

Analogs

6381041
6381041
6381342
6381342
6381344
6381344

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Popular Name: Calanolide E Calanolide E

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 2500 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) 1.79 0.7 -12.47 2 6 0 93 388.46 5 ↓

Analogs

6381342
6381342
6381344
6381344
6381038
6381038

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Popular Name: Calanolide E Calanolide E

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 2500 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) 1.79 0.54 -11.85 2 6 0 93 388.46 5 ↓

Analogs

6381344
6381344
6381038
6381038
6381041
6381041

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Popular Name: Calanolide E Calanolide E

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 2500 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) 1.79 0.61 -12.58 2 6 0 93 388.46 5 ↓

Analogs

6381038
6381038
6381041
6381041
6381342
6381342

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Popular Name: Calanolide E Calanolide E

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 2500 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) 1.79 0.55 -13.13 2 6 0 93 388.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Saquinavir Saquinavir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 1600 0.17 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 170 0.19 ADME/T ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 1), Other Other 1 0.26 Binding ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 4230 0.15 Functional ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 35 0.21 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 960 0.17 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 97 0.20 Functional ≤ 10μM
Z50614-1-O Human T-lymphotropic Virus 1 (cluster #1 Of 1), Other Other 18 0.22 Functional ≤ 10μM
Z50658-3-O Human Immunodeficiency Virus 2 (cluster #3 Of 4), Other Other 90 0.20 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 2 0.25 Functional ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 7 0.23 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 5 0.24 Functional ≤ 10μM
Z80295-1-O MT4 (Lymphocytes) (cluster #1 Of 8), Other Other 80 0.20 Functional ≤ 10μM
Z80516-1-O SUP-T1 (cluster #1 Of 1), Other Other 20 0.22 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 2 0.25 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 20 0.22 Functional ≤ 10μM
P88142-1-V Human Immunodeficiency Virus Type 2 Pol Protein (cluster #1 Of 1), Viral Viruses 1 0.26 Binding ≤ 10μM
Q4U254-2-V Human Rhinovirus A Protease (cluster #2 Of 3), Viral Viruses 1 0.26 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 1 0.26 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) 4.26 -7.47 -55.36 7 11 1 167 671.863 13 ↓

Analogs

4074000
4074000
4074001
4074001
4082884
4082884
4404427
4404427
4404429
4404429

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Popular Name: hydroxymethyl-isopropenyl-pentamethyl-BLAHol hydroxymethyl-isopropenyl-pentam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-8-O Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other Other 3620 0.24 Functional ≤ 10μM
Z80897-2-O H9 (T-lymphoid Cells) (cluster #2 Of 2), Other Other 3620 0.24 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.16 0.08 -3.18 2 2 0 40 442.728 2 ↓

Analogs

5814164
5814164

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Popular Name: 4-Hydroxy-2-(4-fluorophenyl)quinazoline 4-Hydroxy-2-(4-fluorophenyl)quin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9180 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) 3.26 6.67 -9.87 1 3 0 46 240.237 1 ↓
Hi High (pH 8-9.5) 3.72 5.81 -41.88 0 3 -1 49 239.229 1 ↓

Analogs

5814164
5814164

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Popular Name: BRD-K34645496-001-01-6 BRD-K34645496-001-01-6

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 9530 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) 3.24 5.62 -12.07 1 3 0 46 240.237 1 ↓

Analogs

13837985
13837985

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Popular Name: 1-(5-chloropyridin-1-ium-2-yl)-3-[(1R)-1-phenylethyl]thiourea 1-(5-chloropyridin-1-ium-2-yl)-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 1200 0.44 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 200 0.49 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 10 0.59 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) 3.89 9.23 -32.83 3 3 1 38 292.815 5 ↓

Analogs

5854749
5854749
689799
689799

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Popular Name: 4'-Demethylepipodophyllotoxin 4'-Demethylepipodophyllotoxin

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And 16 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 820 0.29 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 70 0.35 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 980 0.29 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) 1.04 2.88 -16.72 2 8 0 104 400.383 3 ↓

Analogs

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Popular Name: Trovirdine Trovirdine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 1030 0.44 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 1), Other Other 1200 0.44 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 20 0.57 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 20 0.57 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 800 0.45 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 20 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) 2.70 -3.55 -17.92 2 4 0 49 337.246 6 ↓

Analogs

13838100
13838100

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Popular Name: (Z)-[(5-bromo-2-pyridyl)amino]-[(1R)-1-phenylethyl]iminio-methanethiolate (Z)-[(5-bromo-2-pyridyl)amino]-[…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 1600 0.43 Binding ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 2700 0.41 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 5 0.61 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) 4.06 9.56 -11.04 2 3 0 39 336.258 4 ↓
Mid Mid (pH 6-8) 4.02 9.67 -12.6 2 3 0 37 336.258 5 ↓
Lo Low (pH 4.5-6) 4.02 -1.91 -29.64 3 3 1 38 337.266 5 ↓

Analogs

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Popular Name: Nevirapine Nevirapine

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And 38 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 9000 0.35 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 101 0.49 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 52 0.51 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9900 0.35 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 50 0.51 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 40 0.52 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 303 0.46 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 96 0.49 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 84 0.50 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 5000 0.37 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 89 0.49 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) 1.39 6.59 -11.74 1 5 0 64 266.304 1 ↓
Lo Low (pH 4.5-6) 1.39 7.06 -37.11 2 5 1 65 267.312 1 ↓

Analogs

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Popular Name: U-90152S U-90152S

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CTRA-1-E Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.37 Binding ≤ 10μM
AMPC-2-B Beta-lactamase (cluster #2 Of 6), Bacterial Bacteria 3 0.37 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 8320 0.22 Binding ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 1 0.39 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 63 0.32 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 400 0.28 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 97 0.31 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
Hi High (pH 8-9.5) 2.88 5.58 -45.19 2 9 -1 112 455.564 6 ↓

Analogs

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Popular Name: (acetoxy-dimethyl-oxo-BLAHyl) (acetoxy-dimethyl-oxo-BLAHyl)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 2600 0.28 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 1300 0.29 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 1300 0.29 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) 3.87 12.46 -19.64 0 7 0 92 388.416 6 ↓

Analogs

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Popular Name: LS-34277 LS-34277

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAT-1-V Human Immunodeficiency Virus Type 1 Tat Protein (cluster #1 Of 1), Viral Viruses 4000 0.42 Binding ≤ 10μM
TAT-2-V Human Immunodeficiency Virus Type 1 Tat Protein (cluster #2 Of 2), Viral Viruses 4000 0.42 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 600 0.48 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 4000 0.42 Functional ≤ 10μM
Z80897-1-O H9 (T-lymphoid Cells) (cluster #1 Of 2), Other Other 600 0.48 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) 2.61 3.38 -9.5 2 4 0 57 259.696 1 ↓
Lo Low (pH 4.5-6) 2.61 4.32 -30.91 3 4 1 59 260.704 1 ↓

Parameters Provided:

annotation.name = Z80897
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 'Z80897' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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