UCSF

ZINC36126897

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 27 Yes

Popular Name: 2-[(3,4-difluorophenyl)methyl]-3-hydroxy-4-isopropylsulfonyl-isoquinolin-1-one 2-[(3,4-difluorophenyl)methyl]-3…

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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) 3.51 7.65 -42.08 0 5 -1 79 392.403 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 570 0.32 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 570 0.32 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 0.35 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 570 0.32 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 200 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

Rings

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

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