UCSF

ZINC56861403

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 44 No

Popular Name: 6-[(E)-4-[4-[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxymethyl]t 6-[(E)-4-[4-[[(2R,3S,4R,5S)-5-(6…

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Annotations

Vendors

    None

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) 2.04 2.99 -26.88 5 16 0 215 608.612 10 ↓
Hi High (pH 8-9.5) 2.04 3.77 -64.55 4 16 -1 218 607.604 10 ↓

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 70 0.23 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 44 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 70 0.23 Binding ≤ 1μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 44 0.23 Binding ≤ 1μM
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 70 0.23 Binding ≤ 10μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 44 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

Rings

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

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