UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Benznidazole Benznidazole

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
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 4270 0.40 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8970 0.37 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 4070 0.40 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) 0.78 8.49 -18.62 1 7 0 93 260.253 5 ↓
Ref Reference (pH 7) 0.96 5.63 -19.78 1 7 0 96 260.253 5 ↓
Lo Low (pH 4.5-6) 0.78 8.96 -41.98 2 7 1 94 261.261 5 ↓

Analogs

5378904
5378904

Draw Identity 99% 90% 80% 70%

Popular Name: Nitazoxanide Nitazoxanide

Find On: PubMed — Wikipedia — Google

Vendors

And 23 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 504 0.42 Functional ≤ 10μM
Z50424-1-O Cryptosporidium Parvum (cluster #1 Of 2), Other Other 3800 0.36 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6180 0.35 Functional ≤ 10μM
Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 68 0.48 Functional ≤ 10μM
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 1214 0.39 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 3890 0.36 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 590 0.42 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 7.98 -18.51 1 8 0 114 307.287 5 ↓
Hi High (pH 8-9.5) 1.54 6.55 -43.57 0 8 -1 120 306.279 5 ↓

Analogs

5329781
5329781
4578540
4578540

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Hydroxy-N-(5-nitrothiazol-2-yl)benzamide 2-Hydroxy-N-(5-nitrothiazol-2-yl…

Find On: PubMed — Wikipedia — Google

Vendors

And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-2-O Entamoeba Histolytica (cluster #2 Of 5), Other Other 1229 0.46 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 6190 0.41 Functional ≤ 10μM
Z50467-1-O Trichomonas Vaginalis (cluster #1 Of 3), Other Other 211 0.52 Functional ≤ 10μM
Z50468-1-O Giardia Intestinalis (cluster #1 Of 4), Other Other 716 0.48 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 5240 0.41 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 460 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) 2.45 4.5 -15.06 2 7 0 108 265.25 3 ↓
Hi High (pH 8-9.5) 2.45 5.5 -53.82 1 7 -1 111 264.242 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(6-nitrobenzothiazol-2-yl)carbamoyl]phenyl] [2-[(6-nitrobenzothiazol-2-yl)ca…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 3515 0.31 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 1350 0.33 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 4890 0.30 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 842 0.34 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 297 0.37 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2420 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
Ref Reference (pH 7) 3.37 10.29 -18.57 1 8 0 114 357.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide 2-hydroxy-N-(6-nitro-1,3-benzoth…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 8021 0.32 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 2147 0.36 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 590 0.40 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2370 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) 3.81 6.78 -15.07 2 7 0 108 315.31 3 ↓

Analogs

1530863
1530863

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline 8-(4-Amino-1-methylbutylamino)-6…

Find On: PubMed — Wikipedia — Google

Vendors

And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 7500 0.38 Binding ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 76 0.52 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 9 0.59 Functional ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 8500 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9650 0.37 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6900 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 3.72 -45.19 4 4 1 62 260.361 6 ↓
Mid Mid (pH 6-8) 2.10 4.21 -92.22 5 4 2 63 261.369 6 ↓

Analogs

1530862
1530862

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline 8-(4-Amino-1-methylbutylamino)-6…

Find On: PubMed — Wikipedia — Google

Vendors

And 51 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 7500 0.38 Binding ≤ 10μM
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 76 0.52 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 9 0.59 Functional ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 8500 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9650 0.37 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2000 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 6900 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.10 3.72 -45.2 4 4 1 62 260.361 6 ↓
Mid Mid (pH 6-8) 2.10 4.21 -92.18 5 4 2 63 261.369 6 ↓

Analogs

6535287
6535287
6535291
6535291
6535292
6535292
34928597
34928597

Draw Identity 99% 90% 80% 70%

Popular Name: Pentamidine isethionate Pentamidine isethionate

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
S100B-2-E S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.34 Binding ≤ 10μM
ST14-1-E Matriptase (cluster #1 Of 1), Eukaryotic Eukaryotes 1160 0.33 Binding ≤ 10μM
TRY1-1-E Trypsin I (cluster #1 Of 5), Eukaryotic Eukaryotes 2300 0.32 Binding ≤ 10μM
Z104302-2-O Glutamate NMDA Receptor (cluster #2 Of 7), Other Other 3060 0.31 Binding ≤ 10μM
Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 1110 0.33 Functional ≤ 10μM
Z101870-2-O Leishmania Guyanensis (cluster #2 Of 2), Other Other 900 0.34 Functional ≤ 10μM
Z50339-1-O Pneumocystis Carinii (cluster #1 Of 2), Other Other 84 0.40 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 9100 0.28 Functional ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 6 0.46 Functional ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 3 0.48 Functional ≤ 10μM
Z50425-9-O Plasmodium Falciparum (cluster #9 Of 22), Other Other 251 0.37 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 6 0.46 Functional ≤ 10μM
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 460 0.35 Functional ≤ 10μM
Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9800 0.28 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9800 0.28 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 7500 0.29 Functional ≤ 10μM
Z50461-1-O Leishmania Mexicana (cluster #1 Of 3), Other Other 9568 0.28 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 7100 0.29 Functional ≤ 10μM
Z50467-2-O Trichomonas Vaginalis (cluster #2 Of 3), Other Other 3815 0.30 Functional ≤ 10μM
Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 4079 0.30 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 2942 0.31 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 3 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 2500 0.31 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 50 0.41 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 40 0.41 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 2100 0.32 Functional ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 1030 0.34 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 2700 0.31 ADME/T ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 6000 0.29 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) 1.49 5.45 -74.02 8 6 2 122 342.443 10 ↓
Hi High (pH 8-9.5) 1.68 1.99 -2.42 1 1 0 20 114.188 1 ↓

Analogs

1530861
1530861
5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

Find On: PubMed — Wikipedia — Google

Vendors

And 66 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 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) 5.01 10.55 -81.59 3 3 2 31 321.896 8 ↓

Analogs

5850156
5850156
5850183
5850183
6424763
6424763
19144226
19144226
19144231
19144231

Draw Identity 99% 90% 80% 70%

Popular Name: Chloroquine diphosphate Chloroquine diphosphate

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.41 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 2512 0.36 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
PRIO-1-E Prion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
HRP1-1-E Histidine-rich Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.45 Functional ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 400 0.41 Binding ≤ 10μM
Z100275-1-O Hemozoin (cluster #1 Of 1), Other Other 77 0.45 Functional ≤ 10μM
Z100498-2-O Hepatocytes (cluster #2 Of 2), Other Other 1900 0.36 Functional ≤ 10μM
Z101682-1-O BK Polyomavirus (cluster #1 Of 2), Other Other 1700 0.37 Functional ≤ 10μM
Z102013-2-O Plasmodium Malariae (cluster #2 Of 2), Other Other 14 0.50 Functional ≤ 10μM
Z102015-1-O Plasmodium Vivax (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z50136-2-O Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other Other 167 0.43 Functional ≤ 10μM
Z50424-2-O Cryptosporidium Parvum (cluster #2 Of 2), Other Other 27 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 100 0.45 Functional ≤ 10μM
Z50426-9-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z50468-2-O Giardia Intestinalis (cluster #2 Of 4), Other Other 401 0.41 Functional ≤ 10μM
Z50473-4-O Plasmodium Berghei (cluster #4 Of 5), Other Other 72 0.45 Functional ≤ 10μM
Z50474-1-O Plasmodium Yoelii (cluster #1 Of 1), Other Other 106 0.44 Functional ≤ 10μM
Z80136-1-O FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 0 0.00 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 40 0.47 Functional ≤ 10μM
Z81138-1-O ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other Other 4000 0.34 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 9670 0.32 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other Other 5100 0.34 ADME/T ≤ 10μM
Z80186-3-O K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other Other 32 0.48 ADME/T ≤ 10μM
Z80291-2-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other Other 64 0.46 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 8300 0.32 ADME/T ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other Other 600 0.40 ADME/T ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 7700 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) 5.01 10.55 -81.48 3 3 2 31 321.896 8 ↓

Parameters Provided:

annotation.name = Z50473
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 'Z50473' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z50473&filter.purchasability=purchasable

Embed Link to Results