UCSF

ZINC53190888

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 18th, 2010 26 Yes

Popular Name: 11 11

Find On: PubMed — Wikipedia — Google

CAS Number: 23510-81-8

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
Mid Mid (pH 6-8) 3.15 9.43 -44.01 1 5 -1 94 361.458 6 ↓
Mid Mid (pH 6-8) 3.15 9.93 -13.46 1 5 0 94 361.458 7 ↓
Mid Mid (pH 6-8) 3.15 10 -37.71 1 5 -1 94 361.458 7 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 4.646 Bitter DB
Target 26S proteasome non-ATPase regulatory subunit 3(O43242)&Apoptosis regulator Bcl-2(P10415)&Activator of 90 kDa heat shock protein ATPase homolog 1(O95433)&Mitogen-activated protein kinase 8(P45983) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-7-E Cyclooxygenase-2 (cluster #7 Of 8), Eukaryotic Eukaryotes 30 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 30 0.41 Binding ≤ 1μM
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 30 0.41 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1600 0.31 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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

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