UCSF

ZINC45303085

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 23 Yes

Popular Name: 2-(4-methylsulfonylphenyl)quinoline-4-carboxylic 2-(4-methylsulfonylphenyl)quinol…

Find On: PubMed — Wikipedia — Google

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) 2.51 6.53 -55.7 0 5 -1 87 326.353 3 ↓
Lo Low (pH 4.5-6) 2.51 6.85 -48.02 1 5 0 88 327.361 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
COX2-1-E Cytochrome C Oxidase Subunit 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
PGH2-4-E Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 91 0.43 Binding ≤ 1μM
COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 91 0.43 Binding ≤ 1μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 91 0.43 Binding ≤ 10μM
COX2_SHEEP O78750 Cytochrome C Oxidase Subunit 2, Sheep 91 0.43 Binding ≤ 10μM

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

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