UCSF

ZINC49067008

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 23rd, 2010 30 No

Popular Name: 9-[(1-phenethyl-4-piperidyl)oxy]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one 9-[(1-phenethyl-4-piperidyl)oxy]…

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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) 3.38 12.68 -55.28 2 4 1 47 421.586 5 ↓
Hi High (pH 8-9.5) 3.38 10.44 -10.47 1 4 0 45 420.578 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 38 0.35 Binding ≤ 1μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 38 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

Rings

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

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