UCSF

ZINC12359526

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 11 Yes

Popular Name: 1-hydroxyisoquinoline 1-hydroxyisoquinoline

Find On: PubMed — Wikipedia — Google

CAS Number: 491-30-5

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) 1.95 0.91 -7.28 1 2 0 33 145.161 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 211 - 214 Acros Organics
MP 211-214° Oakwood Chemical
Melting_Point 212-215? Alfa-Aesar
Melting_Point 212-215° Alfa-Aesar
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 1.02 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 9 1.02 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 7000 0.66 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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

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