UCSF

ZINC13831221

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 26th, 2008 12 No

Popular Name: 7,8-Dihydro-2-methyl-1H-thiopyrano[4,3-d]pyrimidin-4(5H)-one 7,8-Dihydro-2-methyl-1H-thiopyra…

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CAS Number: 284028-90-6

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) 0.47 3.42 -10.18 1 3 0 46 182.248 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.39e+00 g/l DrugBank-experimental

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 200 0.78 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.66 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 150 0.80 Binding ≤ 1μM
PARP3_HUMAN Q9Y6F1 Poly [ADP-ribose] Polymerase 3, Human 2000 0.66 Binding ≤ 10μM
PARP1_HUMAN P09874 Poly [ADP-ribose] Polymerase-1, Human 150 0.80 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Downregulation of SMAD2/3:SMAD4 transcriptional activity

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