UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

33821013
33821013
1532516
1532516
3869381
3869381
3869382
3869382

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Popular Name: S-Adenosylhomocysteine S-Adenosylhomocysteine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DNM3B-1-E DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.36 Binding ≤ 10μM
DNM3B-1-E DNA (cytosine-5)-methyltransferase 3B (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.35 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.33 Binding ≤ 10μM
DNMT1-1-E DNA (cytosine-5)-methyltransferase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
INMT-1-E Indolethylamine N-methyltransferase (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 1), Other Other 7200 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) -2.77 -12.15 -60.06 7 11 0 187 384.418 7 ↓

Analogs

39121769
39121769

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Popular Name: N-(5-amino-4H-1,2,4-triazol-3-yl)benzenesulfonamide N-(5-amino-4H-1,2,4-triazol-3-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-3-O Leishmania Donovani (cluster #3 Of 8), Other Other 2000 0.50 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) 0.46 3.94 -15.09 4 7 0 117 239.26 2 ↓
Mid Mid (pH 6-8) 0.28 3.56 -46.19 3 7 -1 116 238.252 3 ↓
Mid Mid (pH 6-8) 0.46 3.98 -12.73 4 7 0 117 239.26 2 ↓

Analogs

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Popular Name: 4-amino-N-(1,3-benzoxazol-2-yl)benzenesulfonamide 4-amino-N-(1,3-benzoxazol-2-yl)b…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-3-O Leishmania Donovani (cluster #3 Of 8), Other Other 6400 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) 1.70 -0.89 -55.01 2 6 -1 100 288.308 3 ↓
Mid Mid (pH 6-8) 1.87 0.07 -18.44 3 6 0 101 289.316 2 ↓
Lo Low (pH 4.5-6) 1.87 -0.07 -62.16 4 6 1 103 290.324 2 ↓

Analogs

13650200
13650200

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Popular Name: Sinefungin Sinefungin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANM1-1-E Protein-arginine N-methyltransferase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.31 Binding ≤ 10μM
SETD7-1-E Histone-lysine N-methyltransferase SETD7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 Binding ≤ 10μM
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 1000 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) -3.89 -14.07 -114.46 10 12 1 214 382.401 7 ↓

Analogs

14087743
14087743
38139357
38139357
43562168
43562168
44404231
44404231

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Popular Name: Miltefosine Miltefosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 5.27 -48.07 0 5 0 58 407.576 20 ↓

Analogs

43562168
43562168
44404231
44404231
8214614
8214614

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Popular Name: Miltefosine Miltefosine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z101870-1-O Leishmania Guyanensis (cluster #1 Of 2), Other Other 9500 0.26 Functional ≤ 10μM
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 6700 0.27 Functional ≤ 10μM
Z50457-3-O Leishmania Amazonensis (cluster #3 Of 3), Other Other 3120 0.29 Functional ≤ 10μM
Z50458-2-O Leishmania Braziliensis (cluster #2 Of 4), Other Other 9000 0.26 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 8720 0.26 Functional ≤ 10μM
Z80166-9-O HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other Other 6150 0.27 Functional ≤ 10μM
Z80255-1-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 5350 0.27 Functional ≤ 10μM
Z81024-4-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other Other 6620 0.27 Functional ≤ 10μM
Z81072-3-O Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other Other 10000 0.26 Functional ≤ 10μM
Z81245-2-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 5000 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.84 16.88 -47.16 0 5 0 59 407.576 20 ↓

Analogs

3978074
3978074
4245659
4245659
4245660
4245660
4467870
4467870
11592709
11592709

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Popular Name: Zidovudine Zidovudine

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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: licochalcone a licochalcone a

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50038-1-O Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other Other 1 0.50 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 650 0.35 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4000 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.85 0.57 -11.39 2 4 0 66 338.403 6 ↓

Analogs

5607184
5607184

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Popular Name: 2,4-Dimethoxy-2'-hydroxychalcone 2,4-Dimethoxy-2'-hydroxychalcone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 650 0.41 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4000 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) 3.61 1.19 -13.53 1 4 0 55 284.311 5 ↓

Analogs

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Popular Name: 3-(3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-prop-2-en-1-one 3-(3,5-dimethoxyphenyl)-1-(2-flu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 3500 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) 3.97 2.98 -12.82 0 3 0 35 286.302 5 ↓

Analogs

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Popular Name: (E)-3-(2,4-dichlorophenyl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one (E)-3-(2,4-dichlorophenyl)-1-(2,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 7800 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) 4.96 10.05 -10.87 0 3 0 36 337.202 5 ↓

Analogs

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Popular Name: 3-(3,5-dimethoxyphenyl)-1-(3-hydroxyphenyl)-prop-2-en-1-one 3-(3,5-dimethoxyphenyl)-1-(3-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 3700 0.36 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.35 4.98 -11.64 1 4 0 56 284.311 5 ↓
Hi High (pH 8-9.5) 3.35 5.78 -54.12 0 4 -1 59 283.303 5 ↓

Analogs

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Popular Name: 4-Chloro-3,5-dinitrobenzotrifluoride 4-Chloro-3,5-dinitrobenzotrifluo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRXR2-1-E Thioredoxin Reductase 2, Mitochondrial (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.42 Binding ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 1300 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) 3.29 7.16 -5.16 0 6 0 92 270.55 3 ↓

Analogs

6126714
6126714
6318657
6318657

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Popular Name: (2E)-3-(2,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one (2E)-3-(2,4-dimethoxyphenyl)-1-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 650 0.43 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4000 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.67 7.91 -11.51 0 3 0 36 268.312 5 ↓

Analogs

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Popular Name: (2E)-3-(2,4-dimethoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one (2E)-3-(2,4-dimethoxyphenyl)-1-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8600 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) 3.61 2.91 -18.59 0 6 0 81 313.309 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3,5-dimethoxyphenyl)-1-(3-fluorophenyl)-prop-2-en-1-one 3-(3,5-dimethoxyphenyl)-1-(3-flu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 5500 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) 3.99 3.04 -8.02 0 3 0 35 286.302 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sitamaquine tosylate Sitamaquine tosylate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-3-O Leishmania Infantum (cluster #3 Of 4), Other Other 7800 0.29 Functional ≤ 10μM
Z50458-4-O Leishmania Braziliensis (cluster #4 Of 4), Other Other 9500 0.28 Functional ≤ 10μM
Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 9500 0.28 Functional ≤ 10μM
Z50460-4-O Leishmania Major (cluster #4 Of 4), Other Other 4300 0.30 Functional ≤ 10μM
Z50461-2-O Leishmania Mexicana (cluster #2 Of 3), Other Other 9500 0.28 Functional ≤ 10μM
Z50462-1-O Leishmania Tropica (cluster #1 Of 1), Other Other 9500 0.28 Functional ≤ 10μM
Z50717-1-O Leishmania Sp. (cluster #1 Of 1), Other Other 5700 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) 4.77 0.65 -37.65 2 4 1 38 344.523 11 ↓

Analogs

43562168
43562168
44404231
44404231
8214614
8214614

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Popular Name: Stearylphosphocholine Stearylphosphocholine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 2400 0.27 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 18.45 -47.68 0 5 0 59 435.63 22 ↓

Analogs

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Popular Name: 2-[(2,4-dichloro-5-methylphenyl)thio]-1,3-dinitro-5-(trifluoromethyl)benzene 2-[(2,4-dichloro-5-methylphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 3400 0.29 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 560 0.34 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5300 0.28 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 9700 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) 6.23 4.56 -6.62 0 6 0 91 427.187 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2,4-dichloro-5-methylphenyl)sulfonyl]-1,3-dinitro-5-(trifluoromethyl)benzene 2-[(2,4-dichloro-5-methylphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
R1A-1-V SARS Coronavirus 3C-like Proteinase (cluster #1 Of 2), Viral Viruses 300 0.33 Binding ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2301 0.28 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) 5.11 2.37 -12.65 0 8 0 125 459.185 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]methylen 2-[[1-[(2R,4S,5R)-4-hydroxy-5-(h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 1500 0.37 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1900 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) -1.83 -2.49 -17.31 3 9 0 152 304.262 3 ↓
Mid Mid (pH 6-8) -1.37 -5.15 -48.8 2 9 -1 155 303.254 3 ↓

Analogs

4181422
4181422

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Popular Name: 3-[(4,6-dianilino-1,3,5-triazin-2-yl)aminoimino]propane-1,2-diol 3-[(4,6-dianilino-1,3,5-triazin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 3300 0.28 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 1900 0.30 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 9.13 -12.02 5 9 0 128 365.397 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(E)-[5-[(2,3-dihydroxyphenyl)methyleneamino]-1-naphthyl]iminomethyl]benzene-1,2-diol 3-[(E)-[5-[(2,3-dihydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9N6S8-2-E Falcipain 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4600 0.25 Binding ≤ 10μM
Q9NBA7-2-E Cysteine Protease Falcipain-3 (cluster #2 Of 2), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 6900 0.24 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8800 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) 4.59 4.68 -16.46 4 6 0 106 398.418 4 ↓
Hi High (pH 8-9.5) 4.59 5.37 -97.83 2 6 -2 111 396.402 4 ↓
Hi High (pH 8-9.5) 4.59 4.42 -52.78 3 6 -1 108 397.41 4 ↓

Analogs

842335
842335

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Popular Name: 3-[[4-anilino-6-(1-piperidyl)-1,3,5-triazin-2-yl]aminoimino]propane-1,2-diol 3-[[4-anilino-6-(1-piperidyl)-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5300 0.28 Functional ≤ 10μM
Z50459-5-O Leishmania Donovani (cluster #5 Of 8), Other Other 3600 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) 2.22 -8.09 -12.01 4 9 0 118 357.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-hydroxyphenyl)-3-[(3-hydroxyphenyl)sulfamoyl]benzamide N-(3-hydroxyphenyl)-3-[(3-hydrox…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-3-O Leishmania Donovani (cluster #3 Of 8), Other Other 300 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 0.68 -19.87 4 7 0 116 384.413 5 ↓

Analogs

13114945
13114945
34032
34032

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Popular Name: N'-[(5-nitro-2-thienyl)methylene]benzohydrazide N'-[(5-nitro-2-thienyl)methylene…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 6540 0.38 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.08 6.34 -22.43 1 6 0 87 275.289 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-N'-[(5-nitro-2-thienyl)methylene]benzohydrazide 4-chloro-N'-[(5-nitro-2-thienyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 1260 0.41 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) 3.76 -0.95 -23.03 1 6 0 87 309.734 4 ↓

Analogs

1758871
1758871

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Popular Name: 55368-40-6; Benzenecarboximidamide, 4,4'-(2,5-furandiyl)bis-, dihydrochloride; nsc305831 55368-40-6; Benzenecarboximidami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.38 Binding ≤ 10μM
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 7 0.50 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 16 0.47 Functional ≤ 10μM
Z50426-6-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other Other 16 0.47 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 6400 0.32 Functional ≤ 10μM
Z50468-4-O Giardia Intestinalis (cluster #4 Of 4), Other Other 440 0.39 Functional ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 5 0.51 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 4500 0.33 Functional ≤ 10μM
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 9200 0.31 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other Other 6400 0.32 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 6700 0.31 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) 1.57 5.7 -76.45 8 5 2 116 306.369 4 ↓

Analogs

5359027
5359027

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-di(methylthio)-1-(4-phenoxyphenyl)prop-2-en-1-one 3,3-di(methylthio)-1-(4-phenoxyp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9700 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 2.07 -7.37 0 2 0 26 316.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[3-(4-phenoxyphenyl)-1H-pyrazol-5-yl]morpholine 4-[3-(4-phenoxyphenyl)-1H-pyrazo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 8000 0.30 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 1000 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) 3.82 8.49 -8.53 1 5 0 50 321.38 4 ↓

Analogs

295402
295402
296763
296763
3169200
3169200
5513563
5513563
7997719
7997719

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Popular Name: Nifuroxazide Nifuroxazide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2400 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) 1.96 2.15 -30.52 2 8 0 121 275.22 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Acetonyldihydrochelerythrine 6-Acetonyldihydrochelerythrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 3900 0.25 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 6600 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) 4.22 1.99 -12.12 0 6 0 57 405.45 4 ↓

Analogs

43617261
43617261
43617263
43617263
43617265
43617265

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Hydroxyheptadec-4,6-diyn-3-yl acetate 8-Hydroxyheptadec-4,6-diyn-3-yl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 7800 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) 6.27 11.06 -6.84 1 3 0 47 306.446 11 ↓

Analogs

43617263
43617263
43617265
43617265
43617259
43617259

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Hydroxyheptadec-4,6-diyn-3-yl acetate 8-Hydroxyheptadec-4,6-diyn-3-yl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 7800 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) 6.27 11.06 -6.85 1 3 0 47 306.446 11 ↓

Analogs

43617265
43617265
43617259
43617259
43617261
43617261

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Hydroxyheptadec-4,6-diyn-3-yl acetate 8-Hydroxyheptadec-4,6-diyn-3-yl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 7800 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) 6.27 11.06 -6.9 1 3 0 47 306.446 11 ↓

Analogs

43617259
43617259
43617261
43617261
43617263
43617263

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Hydroxyheptadec-4,6-diyn-3-yl acetate 8-Hydroxyheptadec-4,6-diyn-3-yl …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-6-O Leishmania Donovani (cluster #6 Of 8), Other Other 7800 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) 6.27 11.06 -6.85 1 3 0 47 306.446 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Phenoxynaphthalene-1,4-dione 2-Phenoxynaphthalene-1,4-dione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1260 0.43 Functional ≤ 10μM
Z50466-4-O Trypanosoma Cruzi (cluster #4 Of 8), Other Other 1260 0.43 Functional ≤ 10μM
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 80 0.52 Functional ≤ 10μM
Z81135-2-O L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other Other 5920 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) 3.35 8.65 -8.33 0 3 0 43 250.253 2 ↓

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

4822136
4822136
33970590
33970590

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Popular Name: LS-132509 LS-132509

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 70 0.37 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 255 0.34 Functional ≤ 10μM
Z80111-1-O CX-1 (cluster #1 Of 1), Other Other 810 0.32 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 860 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) 0.22 12.46 -39.7 0 4 1 31 396.561 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-amidinophenyl)benzofuran-5-carboxamidine 2-(4-amidinophenyl)benzofuran-5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50426-4-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #4 Of 9), Other Other 47 0.49 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 990 0.40 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 3 0.57 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 6), Other Other 1900 0.38 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) 0.93 -3.98 -78.76 8 5 2 116 280.331 3 ↓

Analogs

14278466
14278466

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Popular Name: KRX-0401 KRX-0401

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 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) 4.24 19.34 -56.13 0 5 0 59 461.668 20 ↓

Analogs

8214653
8214653

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Popular Name: KRX-0401 KRX-0401

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50417-1-O Leishmania Infantum (cluster #1 Of 4), Other Other 4200 0.24 Functional ≤ 10μM
Z50459-4-O Leishmania Donovani (cluster #4 Of 8), Other Other 3020 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) 4.24 19.34 -56.16 0 5 0 59 461.668 20 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-formyl-2'-deoxyuridine 5-formyl-2'-deoxyuridine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 900 0.47 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) -2.09 -6.4 -28.09 3 8 0 121 256.214 3 ↓

Analogs

4521067
4521067

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Popular Name: oxazine 1 perchlorate oxazine 1 perchlorate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5 0.48 Functional ≤ 10μM
Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 214 0.39 Functional ≤ 10μM
Z50466-2-O Trypanosoma Cruzi (cluster #2 Of 8), Other Other 36 0.43 Functional ≤ 10μM
Z50725-7-O Trypanosoma Brucei Rhodesiense (cluster #7 Of 7), Other Other 228 0.39 Functional ≤ 10μM
Z81135-5-O L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other Other 6700 0.30 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) 1.82 11.31 -9.05 0 4 0 31 324.448 6 ↓
Ref Reference (pH 7) 0.96 10.23 -19.87 0 4 1 32 324.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dihydrochelerythrine Dihydrochelerythrine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 800 0.33 Functional ≤ 10μM
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 2000 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) 4.22 0.41 -10.11 0 5 0 40 349.386 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-nitro-N'-({5-nitro-2-furyl}methylene)benzohydrazide 3-nitro-N'-({5-nitro-2-furyl}met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 9860 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) 2.37 -0.06 -41.45 1 10 0 146 304.218 5 ↓

Analogs

4045841
4045841

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Popular Name: 3-(2,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-prop-2-en-1-one 3-(2,4-dimethoxyphenyl)-1-(4-hyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 650 0.41 Functional ≤ 10μM
Z50460-1-O Leishmania Major (cluster #1 Of 4), Other Other 4000 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) 3.19 0.45 -12.45 1 4 0 55 284.311 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-1-O Leishmania Donovani (cluster #1 Of 8), Other Other 1900 0.32 Functional ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 8300 0.28 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 1900 0.32 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 7600 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) -1.37 -1.31 -16.11 3 10 0 155 351.315 6 ↓
Mid Mid (pH 6-8) -0.92 -3.79 -50.61 2 10 -1 158 350.307 6 ↓

Analogs

6222821
6222821

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Popular Name: 3,3'-Diindolylmethane 3,3'-Diindolylmethane

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-8-O Leishmania Donovani (cluster #8 Of 8), Other Other 1250 0.43 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 5500 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) 4.20 9.06 -7.82 2 2 0 32 246.313 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-N-[(E)-(5-nitro-2-thienyl)methyleneamino]benzamide 4-methoxy-N-[(E)-(5-nitro-2-thie…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50459-2-O Leishmania Donovani (cluster #2 Of 8), Other Other 7210 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) 3.14 -0.76 -24.43 1 7 0 96 305.315 5 ↓

Parameters Provided:

annotation.name = Z50459
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 'Z50459' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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