UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Thiazolo[4,5-b]pyridin-2-amine, 5-methyl-7-(trifluoromethyl)- Thiazolo[4,5-b]pyridin-2-amine, …

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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) 2.34 4.01 -10.11 2 3 0 52 233.218 1 ↓

Analogs

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Popular Name: N-(cyclopropylmethyl)-N-methyl-2-(1-piperidyl)-5-(p-tolyl)thiazolo[4,5-b]pyridine-7-carboxamide N-(cyclopropylmethyl)-N-methyl-2…

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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) 4.71 13.9 -16.49 0 5 0 49 420.582 5 ↓

Analogs

14241407
14241407

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Popular Name: [(1R)-2-amino-1-methyl-2-oxo-ethyl] [(1R)-2-amino-1-methyl-2-oxo-ethyl]

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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) 4.01 9.07 -14.13 2 7 0 98 444.944 6 ↓

Analogs

14241406
14241406

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Popular Name: [(1S)-2-amino-1-methyl-2-oxo-ethyl] [(1S)-2-amino-1-methyl-2-oxo-ethyl]

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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) 4.01 9.07 -14.19 2 7 0 98 444.944 6 ↓

Analogs

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Popular Name: 2-Mercapto-5-methoxythiazolo[4,5-b]pyridine 2-Mercapto-5-methoxythiazolo[4,5…

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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) 2.39 2.27 -40.93 0 3 -1 35 197.264 1 ↓

Analogs

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Popular Name: 6-Fluorothiazolo[4,5-b]pyridine-2-thiol 6-Fluorothiazolo[4,5-b]pyridine-…

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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) 2.30 3.85 -36.59 0 2 -1 26 185.228 0 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.31 7.6 -20.42 1 7 0 94 345.38 6 ↓

Analogs

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Popular Name: 1-[[4-(6-benzylthiazolo[4,5-b]pyridin-2-yl)-3-fluoro-phenyl]methyl]azetidine-3-carboxylic 1-[[4-(6-benzylthiazolo[4,5-b]py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S1PR1-1-E Sphingosine 1-phosphate Receptor Edg-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1600 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S1PR1_HUMAN P21453 Sphingosine 1-phosphate Receptor Edg-1, Human 1600 0.26 Binding ≤ 10μM

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) 4.70 14.6 -62.46 1 5 0 70 433.508 6 ↓
Hi High (pH 8-9.5) 4.70 11.41 -55.45 0 5 -1 69 432.5 6 ↓

Parameters Provided:

ring.id = 40522
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 40522 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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