UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-O-Desmethyl-mycophenolic acid 6-O-Desmethyl-mycophenolic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.43 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 88 0.45 Binding ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 8200 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) 2.36 4.14 -54.07 2 6 -1 107 305.306 5 ↓

Analogs

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Popular Name: Mycophenolate sodium Mycophenolate sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.42 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 830 0.37 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) 2.80 6.82 -55.06 1 5 -1 87 317.361 6 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.34 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.34 Binding ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 730 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) 2.94 7.61 -18.01 1 6 0 82 334.368 7 ↓
Hi High (pH 8-9.5) 2.94 7.94 -55.18 0 6 -1 85 333.36 7 ↓

Analogs

538654
538654

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Popular Name: VX-497 VX-497

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
Z50676-1-O Dengue Virus (cluster #1 Of 2), Other Other 8000 0.22 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 490 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) 2.82 2.38 -18.51 3 10 0 124 452.467 8 ↓
Lo Low (pH 4.5-6) 2.08 -1.61 -49.19 4 10 1 133 453.475 9 ↓
Lo Low (pH 4.5-6) 2.08 -1.5 -47.39 4 10 1 133 453.475 9 ↓

Analogs

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Popular Name: 3-Methoxy-4-(oxazol-5-yl)aniline 3-Methoxy-4-(oxazol-5-yl)aniline

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And 7 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 8200 0.51 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) 1.21 0.21 -10.7 2 4 0 61 190.202 2 ↓

Analogs

4353761
4353761
13526981
13526981
13531931
13531931
13531934
13531934
14951277
14951277

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Popular Name: Disodium 5'-Inosinate Disodium 5'-Inosinate

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And 32 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.40 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 250 0.40 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) -2.49 -2.22 -152.4 3 12 -2 186 346.192 4 ↓
Mid Mid (pH 6-8) -2.49 -3.38 -61.47 4 12 -1 183 347.2 4 ↓

Analogs

2014826
2014826

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Popular Name: Mycophenolic Acid Mycophenolic Acid

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And 44 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.44 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.50 Binding ≤ 10μM
Z101767-1-O Dengue Virus 2 (cluster #1 Of 1), Other Other 5700 0.32 Functional ≤ 10μM
Z50442-2-O Candida Albicans (cluster #2 Of 4), Other Other 8000 0.31 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 58 0.44 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 1000 0.37 Functional ≤ 10μM
Z50599-1-O Cowpox Virus (cluster #1 Of 1), Other Other 3200 0.33 Functional ≤ 10μM
Z50641-2-O West Nile Virus (cluster #2 Of 2), Other Other 80 0.43 Functional ≤ 10μM
Z50678-1-O Respiratory Syncytial Virus (cluster #1 Of 2), Other Other 600 0.38 Functional ≤ 10μM
Z80040-1-O BHK-21 (Kidney Cells) (cluster #1 Of 1), Other Other 40 0.45 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 900 0.37 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 80 0.43 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 200 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 500 0.38 Functional ≤ 10μM
Z80401-1-O PSN1 (cluster #1 Of 2), Other Other 700 0.37 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 80 0.43 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 400 0.39 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 900 0.37 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 99 0.43 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 128 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) 2.63 7.03 -53.53 1 6 -1 96 319.333 6 ↓
Hi High (pH 8-9.5) 2.63 7.8 -109.76 0 6 -2 99 318.325 6 ↓
Lo Low (pH 4.5-6) 2.63 5.05 -14.55 2 6 0 93 320.341 6 ↓

Analogs

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Popular Name: Ribavirin 5'-monophosphate dilithium salt Ribavirin 5'-monophosphate dilit…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH1-1-E Inosine-5'-monophosphate Dehydrogenase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4180 0.36 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 4180 0.36 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) -3.44 -9.8 -151.77 4 12 -2 196 322.17 5 ↓

Parameters Provided:

target.name = IMDH2-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'IMDH2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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