UCSF
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Analogs

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Popular Name: N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazol-2-amine N-[(4R)-4,5,6,7-tetrahydrobenzot…

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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) 2.84 6.55 -5.93 1 2 0 25 236.365 2 ↓
Lo Low (pH 4.5-6) 2.84 6.61 -28.08 2 2 1 26 237.373 2 ↓

Analogs

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Popular Name: N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazol-2-amine N-[(4S)-4,5,6,7-tetrahydrobenzot…

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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) 2.84 6.16 -6.08 1 2 0 25 236.365 2 ↓
Lo Low (pH 4.5-6) 2.84 6.29 -28.26 2 2 1 26 237.373 2 ↓

Analogs

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Popular Name: 4-methyl-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazol-2-amine 4-methyl-N-[(4R)-4,5,6,7-tetrahy…

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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) 3.06 6.75 -6.41 1 2 0 25 250.392 2 ↓
Mid Mid (pH 6-8) 3.06 7.19 -26.12 2 2 1 26 251.4 2 ↓

Analogs

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Popular Name: 4-methyl-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]thiazol-2-amine 4-methyl-N-[(4S)-4,5,6,7-tetrahy…

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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) 3.06 6.41 -6.29 1 2 0 25 250.392 2 ↓
Mid Mid (pH 6-8) 3.06 6.86 -26.1 2 2 1 26 251.4 2 ↓

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) 3.71 7.75 -9.78 1 4 0 51 328.846 4 ↓

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) 3.71 7.32 -9.8 1 4 0 51 328.846 4 ↓

Parameters Provided:

ring.id = 212008
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 = 212008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212008&filter.purchasability=annotated

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