UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Diethylammonium diethyldithiocarbamate Diethylammonium diethyldithiocar…

Find On: PubMed — Wikipedia — Google

Vendors

And 62 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-2-E Carbonic Anhydrase I (cluster #2 Of 12), Eukaryotic Eukaryotes 790 1.07 Binding ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 15), Eukaryotic Eukaryotes 3100 0.96 Binding ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 16), Eukaryotic Eukaryotes 6500 0.91 Binding ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 2 1.52 Functional ≤ 10μM
Z80295-3-O MT4 (Lymphocytes) (cluster #3 Of 8), Other Other 137 1.20 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) 1.82 5.22 -40.58 0 1 -1 3 148.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Saquinavir Saquinavir

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

3978074
3978074
4245659
4245659
4245660
4245660
4467870
4467870
11592709
11592709

Draw Identity 99% 90% 80% 70%

Popular Name: Zidovudine Zidovudine

Find On: PubMed — Wikipedia — Google

Vendors

And 37 More

Activity (Go SEA)

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: Plerixafor Plerixafor

Find On: PubMed — Wikipedia — Google

Vendors

And 27 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR2-1-E C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.32 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 695 0.24 Functional ≤ 10μM
Z100081-4-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #4 Of 4), Other Other 4 0.33 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 4 0.33 Functional ≤ 10μM
Z50658-4-O Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other Other 6 0.32 Functional ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 127 0.27 Functional ≤ 10μM
Z80295-7-O MT4 (Lymphocytes) (cluster #7 Of 8), Other Other 65 0.28 Functional ≤ 10μM
Z80865-1-O GHOST CXCR4 Cell Line (cluster #1 Of 1), Other Other 1 0.35 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 2.29 -156.31 9 8 3 89 505.82 4 ↓
Hi High (pH 8-9.5) 2.94 7.04 -11.84 1 10 0 126 459.499 7 ↓

Analogs

6381592
6381592
600322
600322
608231
608231

Draw Identity 99% 90% 80% 70%

Popular Name: Calanolide A Calanolide A

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

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 970 0.31 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 380 0.33 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7166 0.27 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 80 0.37 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 7170 0.27 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 267 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.50 1.37 -8.65 1 5 0 68 370.445 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tetramethyl(propyl)BLAHquinone tetramethyl(propyl)BLAHquinone

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 330 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 6760 0.27 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 9300 0.26 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 560 0.32 Functional ≤ 10μM
Z80566-1-O U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other Other 3000 0.29 Functional ≤ 10μM
Z80662-1-O AA5 (cluster #1 Of 1), Other Other 2800 0.29 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 620 0.32 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) 4.83 4.16 -15.65 0 5 0 65 368.429 2 ↓

Analogs

33737268
33737268

Draw Identity 99% 90% 80% 70%

Popular Name: Chicoric acid Chicoric acid

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 70 0.29 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 80 0.29 Binding ≤ 10μM
Z80076-3-O CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other Other 9800 0.21 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 8600 0.21 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) 1.27 4.82 -135.41 4 12 -2 214 472.358 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: HEPT HEPT

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 7000 0.34 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 5060 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8100 0.34 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 8100 0.34 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 2000 0.38 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 7000 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 8300 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 1.63 -10.91 2 6 0 84 308.359 6 ↓
Hi High (pH 8-9.5) 1.72 -0.17 -52.66 1 6 -1 87 307.351 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tetramethyl(propyl)BLAHquinone tetramethyl(propyl)BLAHquinone

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80076-5-O CEM-SS (T-cell Leukemia) (cluster #5 Of 5), Other Other 7900 0.26 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) 4.98 3.85 -17.55 0 5 0 65 370.445 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: rebeccamycin rebeccamycin

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 480 0.23 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 520 0.23 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 300 0.23 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 6000 0.19 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 140 0.25 Functional ≤ 10μM
Z80362-6-O P388 (Lymphoma Cells) (cluster #6 Of 8), Other Other 500 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 300 0.23 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 4000 0.19 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) 3.15 0.24 -18.31 5 10 0 150 570.385 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: STAVUDINE STAVUDINE

Find On: PubMed — Wikipedia — Google

Vendors

And 50 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 7800 0.45 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 940 0.53 Functional ≤ 10μM
Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2500 0.49 Functional ≤ 10μM
Z50658-1-O Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other Other 790 0.53 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 2000 0.50 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 710 0.54 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 90 0.62 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.54 -0.44 -16.04 2 6 0 84 224.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zerit Zerit

Find On: PubMed — Wikipedia — Google

Vendors

And 6 More

Activity (Go SEA)

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 500 0.55 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 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) -0.54 -1.51 -9.78 2 6 0 84 224.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zerit Zerit

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

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 500 0.55 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 651 0.54 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 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) -0.54 -0.47 -16.99 2 6 0 84 224.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Zerit Zerit

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

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 651 0.54 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 770 0.53 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 80 0.62 Functional ≤ 10μM
Z80071-1-O CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other Other 800 0.53 Functional ≤ 10μM
Z80073-1-O CEM-c113 (cluster #1 Of 1), Other Other 80 0.62 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 59 0.63 Functional ≤ 10μM
Z80077-1-O CEM-TK(-) (cluster #1 Of 1), Other Other 10000 0.44 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 770 0.53 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 270 0.57 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 500 0.55 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.54 0 -17.97 2 6 0 84 224.216 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Adefovir Adefovir

Find On: PubMed — Wikipedia — Google

Vendors

And 24 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z102020-1-O Porcine Endogenous Retrovirus (cluster #1 Of 1), Other Other 3400 0.43 Functional ≤ 10μM
Z50515-2-O Human Herpesvirus 2 (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z50527-3-O Human Herpesvirus 3 (cluster #3 Of 3), Other Other 5000 0.41 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 200 0.52 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 7700 0.40 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 7900 0.40 Functional ≤ 10μM
Z50611-2-O Moloney Murine Leukemia Virus (cluster #2 Of 3), Other Other 530 0.49 Functional ≤ 10μM
Z50612-1-O Moloney Murine Sarcoma Virus (cluster #1 Of 2), Other Other 2200 0.44 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 6600 0.40 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 1700 0.45 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 420 0.50 Functional ≤ 10μM
Z80295-4-O MT4 (Lymphocytes) (cluster #4 Of 8), Other Other 7500 0.40 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 7000 0.40 Functional ≤ 10μM
Z81020-5-O HepG2 (Hepatoblastoma Cells) (cluster #5 Of 8), Other Other 2000 0.44 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) -0.98 0.91 -42.93 3 9 -1 139 272.181 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cystamine dihydrochloride Cystamine dihydrochloride

Find On: PubMed — Wikipedia — Google

Vendors

And 65 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 4300 0.94 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) -1.05 0.6 -100.5 6 2 2 55 154.304 5 ↓
Hi High (pH 8-9.5) -1.05 0.2 -44.19 5 2 1 54 153.296 5 ↓

Analogs

608231
608231
833967
833967
1645454
1645454
5536814
5536814
6381592
6381592

Draw Identity 99% 90% 80% 70%

Popular Name: COSTATOLIDE; (-)-Calanolide B COSTATOLIDE; (-)-Calanolide B

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 400 0.33 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) 4.50 1.8 -12.21 1 5 0 68 370.445 2 ↓

Analogs

6381592
6381592
600322
600322
608231
608231

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

39908
39908
17175067
17175067
17175068
17175068

Draw Identity 99% 90% 80% 70%

Popular Name: Zalcitabine Zalcitabine

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 88 0.66 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 2300 0.53 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 910 0.56 Functional ≤ 10μM
Z50624-1-O Human Adenovirus Type 2 (cluster #1 Of 1), Other Other 3300 0.51 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 690 0.58 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 800 0.57 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 125 0.64 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 22 0.71 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 50 0.68 Functional ≤ 10μM
Z80294-1-O MT2 (Lymphocytes) (cluster #1 Of 1), Other Other 994 0.56 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 300 0.61 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 70 0.67 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 3200 0.51 Functional ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 51 0.68 Binding ≤ 10μM
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral Viruses 31 0.70 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) -1.06 -2.38 -18.62 3 6 0 90 211.221 2 ↓

Analogs

22058336
22058336
6532
6532

Draw Identity 99% 90% 80% 70%

Popular Name: Gemcitabine Gemcitabine

Find On: PubMed — Wikipedia — Google

Vendors

And 62 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100515-1-O HPAC (Pancreatic Adenocarcinoma) (cluster #1 Of 2), Other Other 73 0.56 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.64 Functional ≤ 10μM
Z100757-1-O SW1573 (Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 8300 0.40 Functional ≤ 10μM
Z103393-1-O SK-N-AS (cluster #1 Of 1), Other Other 1100 0.46 Functional ≤ 10μM
Z103407-1-O SW1990 (cluster #1 Of 2), Other Other 1200 0.46 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 160 0.53 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 30 0.59 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 36 0.58 Functional ≤ 10μM
Z80132-1-O EL4 (Thymoma Cells) (cluster #1 Of 2), Other Other 7 0.63 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 330 0.50 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 43 0.57 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 746 0.48 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7 0.63 Functional ≤ 10μM
Z80224-9-O MCF7 (Breast Carcinoma Cells) (cluster #9 Of 14), Other Other 80 0.55 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 9 0.63 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 40 0.58 Functional ≤ 10μM
Z80457-1-O SCC-25 (cluster #1 Of 1), Other Other 47 0.57 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 10 0.62 Functional ≤ 10μM
Z80478-1-O SK-LU-1 (cluster #1 Of 1), Other Other 55 0.56 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 7110 0.40 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 1700 0.45 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 91 0.55 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 130 0.54 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 90 0.55 Functional ≤ 10μM
Z80702-1-O BG-1 Cell Line (cluster #1 Of 1), Other Other 680 0.48 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 9 0.63 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 12 0.62 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 4 0.65 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.65 Functional ≤ 10μM
Z80742-1-O C6 (Glioma Cells) (cluster #1 Of 3), Other Other 504 0.49 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 130 0.54 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 10 0.62 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 8 0.63 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 35 0.58 Functional ≤ 10μM
Z81072-2-O Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other Other 45 0.57 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 512 0.49 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8 0.63 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 245 0.51 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.62 Functional ≤ 10μM
Z80335-1-O NHDF (cluster #1 Of 2), Other Other 22 0.60 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 9880 0.39 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) -1.60 -4.98 -22.45 4 7 0 111 263.2 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ADEFOVIR DIPIVOXIL ADEFOVIR DIPIVOXIL

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 700 0.25 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 5100 0.22 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 9800 0.21 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 180 0.28 Functional ≤ 10μM
Z50658-2-O Human Immunodeficiency Virus 2 (cluster #2 Of 4), Other Other 75 0.29 Functional ≤ 10μM
Z80076-1-O CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other Other 40 0.30 Functional ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 910 0.25 Functional ≤ 10μM
Z80295-2-O MT4 (Lymphocytes) (cluster #2 Of 8), Other Other 80 0.29 Functional ≤ 10μM
Z80583-7-O Vero (Kidney Cells) (cluster #7 Of 7), Other Other 870 0.25 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 10.58 -21.49 2 13 0 167 501.477 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Disulfiram Disulfiram

Find On: PubMed — Wikipedia — Google

Vendors

And 35 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MGLL-6-E Monoglyceride Lipase (cluster #6 Of 7), Eukaryotic Eukaryotes 1259 0.52 Binding ≤ 10μM
TRPA1-6-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #6 Of 6), Eukaryotic Eukaryotes 3000 0.48 Functional ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 3981 0.47 Functional ≤ 10μM
Z50607-5-O Human Immunodeficiency Virus 1 (cluster #5 Of 10), Other Other 3 0.75 Functional ≤ 10μM
Z80076-2-O CEM-SS (T-cell Leukemia) (cluster #2 Of 5), Other Other 3900 0.47 Functional ≤ 10μM
Z80224-3-O MCF7 (Breast Carcinoma Cells) (cluster #3 Of 14), Other Other 100 0.61 Functional ≤ 10μM
Z80712-3-O T47D (Breast Carcinoma Cells) (cluster #3 Of 7), Other Other 170 0.59 Functional ≤ 10μM
Z81252-5-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #5 Of 11), Other Other 320 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) 3.71 10.59 -14.87 0 2 0 6 296.552 9 ↓

Parameters Provided:

annotation.name = Z80076
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 'Z80076' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z80076&filter.purchasability=purchasable

Embed Link to Results