UCSF

ZINC66074877

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 42 No

Popular Name: 2-[hydroxy-[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-isobenzofuran-5-yl)ethoxy]phosphoryl]ethyl-[2-( 2-[hydroxy-[2-(4-hydroxy-6-metho…

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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) 1.28 5.71 -135.53 2 14 -2 210 628.46 13 ↓
Hi High (pH 8-9.5) 1.28 6.49 -219.24 1 14 -3 213 627.452 13 ↓

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 1100 0.20 Binding ≤ 10μM
IMDH2-1-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 770 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 770 0.20 Binding ≤ 1μM
IMDH1_HUMAN P20839 Inosine-5'-monophosphate Dehydrogenase 1, Human 1100 0.20 Binding ≤ 10μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 770 0.20 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.