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Popular Name: (2R)-1-pyrazol-1-yl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-2-ol (2R)-1-pyrazol-1-yl-3-[[(4R)-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) 0.62 4.48 -48 3 4 1 55 278.401 5 ↓
Hi High (pH 8-9.5) 0.62 3.25 -10.47 2 4 0 50 277.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-pyrazol-1-yl-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-2-ol (2S)-1-pyrazol-1-yl-3-[[(4R)-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) 0.62 4.64 -48.51 3 4 1 55 278.401 5 ↓
Hi High (pH 8-9.5) 0.62 3.43 -9.75 2 4 0 50 277.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-pyrazol-1-yl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-2-ol (2R)-1-pyrazol-1-yl-3-[[(4S)-4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 4.42 -48.22 3 4 1 55 278.401 5 ↓
Hi High (pH 8-9.5) 0.62 3.37 -10.68 2 4 0 50 277.393 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-pyrazol-1-yl-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]propan-2-ol (2S)-1-pyrazol-1-yl-3-[[(4S)-4,5…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.62 4.7 -48.09 3 4 1 55 278.401 5 ↓
Hi High (pH 8-9.5) 0.62 3.54 -9.65 2 4 0 50 277.393 5 ↓

Parameters Provided:

ring.id = 211902
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 = 211902 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=211902&filter.purchasability=annotated

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