UCSF

ZINC03871459

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 12 Yes

Popular Name: 5-AMINO-2H-ISOQUINOLIN-1-ONE 5-AMINO-2H-ISOQUINOLIN-1-ONE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 93117-07-8 , 93117-08-9 , N/A , [93117-08-9]

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) 0.93 1.69 -11.1 3 3 0 59 160.176 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Warnings IRRITANT Matrix Scientific

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 240 0.77 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1050 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_BOVIN P18493 Poly [ADP-ribose] Polymerase 1, Bovin 240 0.77 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1000 0.70 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 1000 0.70 Binding ≤ 1μM
PARP1_BOVIN P18493 Poly [ADP-ribose] Polymerase 1, Bovin 240 0.77 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 1000 0.70 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 1000 0.70 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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