UCSF

ZINC13678391

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 36 Yes

Popular Name: 4-[2-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)ethylsulfanyl]benzoic 4-[2-(1-benzhydryl-5-chloro-2-me…

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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) 8.31 18.69 -52.06 0 3 -1 45 511.066 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.22 Binding ≤ 10μM
PA24A-1-E Cytosolic Phospholipase A2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.19 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 2000 0.22 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 10000 0.19 Functional ≤ 10μM
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 10000 0.19 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Acyl chain remodeling of CL
Acyl chain remodelling of PC
Acyl chain remodelling of PE
Acyl chain remodelling of PG
Acyl chain remodelling of PI
Acyl chain remodelling of PS
ADP signalling through P2Y purinoceptor 1
Arachidonic acid metabolism
Hydrolysis of LPC
phospho-PLA2 pathway
Platelet sensitization by LDL
Synthesis of PA

Rings

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

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