UCSF

ZINC01553722

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 32 Yes

Popular Name: 2-[[4,6-bis(4-hydroxypiperidino)pyrimidin-2-yl]amino]-4-methyl-thiazole-5-carboxylic-acid-ethyl-este 2-[[4,6-bis(4-hydroxypiperidino)…

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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) 0.77 -9.29 -11.01 3 10 0 123 462.576 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE5A-1-E Phosphodiesterase 5A (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.27 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 120 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 700 0.27 Binding ≤ 1μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 700 0.27 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 120 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects

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