UCSF

ZINC13488997

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 13 Yes

Popular Name: 6-Isoquinolinamine, 5-ethenyl- (9CI) 6-Isoquinolinamine, 5-ethenyl- (…

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CAS Number: 566944-01-2

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) 2.11 4.2 -6.39 2 2 0 39 170.215 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IMDH2-2-E Inosine-5'-monophosphate Dehydrogenase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 820 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 820 0.66 Binding ≤ 1μM
IMDH2_HUMAN P12268 Inosine-5'-monophosphate Dehydrogenase 2, Human 820 0.66 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Purine ribonucleoside monophosphate biosynthesis

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