UCSF

ZINC03803136

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 12 Yes

Popular Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one 5-Methyl-3,4-dihydroisoquinolin-…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 129075-56-5 , [129075-56-5]

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) 1.52 -1.29 -9.52 1 2 0 29 161.204 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.53e-01 g/l DrugBank-experimental
Purity 95% Fluorochem
Patent Database Links GB2380996; WO2005120707 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
Q8CFB8-2-E ADP-ribosyltransferase (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 440 0.74 Binding ≤ 1μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 440 0.74 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 160 0.79 Binding ≤ 1μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 440 0.74 Binding ≤ 1μM
Q8CFB8_MOUSE Q8CFB8 ADP-ribosyltransferase, Mouse 440 0.74 Binding ≤ 10μM
PARP1_MOUSE P11103 Poly [ADP-ribose] Polymerase-1, Mouse 440 0.74 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 160 0.79 Binding ≤ 10μM
PARP2_MOUSE O88554 Poly [ADP-ribose] Polymerase-2, Mouse 440 0.74 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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