UCSF

ZINC36126999

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-[1-(7-chloro-4-quinolyl)-5-methoxy-2-methyl-indol-3-yl]acetic 2-[1-(7-chloro-4-quinolyl)-5-met…

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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) 4.42 11.85 -54.03 0 5 -1 67 379.823 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.35 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.38 Functional ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.30 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 180 0.35 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 180 0.35 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 40 0.38 Functional ≤ 10μM
CP2CJ_HUMAN P33261 Cytochrome P450 2C19, Human 1600 0.30 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
CYP2E1 reactions
G alpha (i) signalling events
Prostanoid ligand receptors
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)
Xenobiotics

Rings

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

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