UCSF

ZINC26829188

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 10th, 2009 23 Yes

Popular Name: Naphtho[1,2-d]thiazol-5-ol, 4-methyl-2-[(3-pyridinylmethyl)amino]- Naphtho[1,2-d]thiazol-5-ol, 4-me…

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CAS Number: 145096-28-2

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) 3.76 6.65 -14.04 2 4 0 58 321.405 3 ↓
Hi High (pH 8-9.5) 3.76 7.26 -47.68 1 4 -1 61 320.397 3 ↓
Lo Low (pH 4.5-6) 3.76 7.08 -47.56 3 4 1 59 322.413 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-2-E Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic Eukaryotes 1600 0.35 Functional ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.32 Functional ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.32 Functional ≤ 10μM
THAS-1-E Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1600 0.35 Functional ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 5500 0.32 Functional ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 5500 0.32 Functional ≤ 10μM
THAS_RAT P49430 Thromboxane-A Synthase, Rat 4000 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Eicosanoids
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.