UCSF

ZINC13759728

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 22 Yes

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

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Download: MOL2 SDF SMILES Flexibase

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 ↓

Activity (Go SEA)

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 150 0.43 Binding ≤ 1μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 170 0.43 Binding ≤ 1μM
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 150 0.43 Binding ≤ 10μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 170 0.43 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 8200 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.