UCSF

ZINC28762712

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 52 No

Popular Name: [4-[(2S)-2-[5-isoquinolylsulfonyl(methyl)amino]-3-oxo-3-[4-(p-tolyl)piperazin-1-yl]propyl]phenyl] [4-[(2S)-2-[5-isoquinolylsulfony…

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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) 5.52 13.07 -26.74 0 11 0 130 735.888 10 ↓
Lo Low (pH 4.5-6) 5.52 13.53 -58.5 1 11 1 131 736.896 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 13.5 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

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