UCSF

ZINC56861398

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Substance Information

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

Popular Name: 6-[(E)-4-[[1-[[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl]triazol 6-[(E)-4-[[1-[[(2R,3S,4R,5S)-5-(…

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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) 1.65 3 -67.21 7 16 1 222 608.636 10 ↓
Hi High (pH 8-9.5) 1.65 3.78 -81.22 6 16 0 225 607.628 10 ↓
Hi High (pH 8-9.5) 1.65 1.63 -29.82 6 16 0 218 607.628 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 77 0.23 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 34 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 77 0.23 Binding ≤ 1μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 34 0.24 Binding ≤ 1μM
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 77 0.23 Binding ≤ 10μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 34 0.24 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.