UCSF

ZINC66073824

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 45 No

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

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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) 1.80 1.16 -71.65 7 17 1 232 624.635 11 ↓
Hi High (pH 8-9.5) 1.80 1.94 -83.57 6 17 0 234 623.627 11 ↓
Hi High (pH 8-9.5) 1.80 -0.2 -26.21 6 17 0 227 623.627 11 ↓

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 0.22 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 0.22 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 0.22 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.