UCSF
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Analogs

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Popular Name: 2-chloro-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-chloro-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) 2.22 3.2 -10.05 1 5 0 72 329.834 3 ↓
Hi High (pH 8-9.5) 2.22 2.97 -34.56 0 5 -1 74 328.826 3 ↓

Analogs

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Popular Name: 2-chloro-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-chloro-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) 2.22 3.06 -9.13 1 5 0 72 329.834 3 ↓
Hi High (pH 8-9.5) 2.22 2.88 -35.13 0 5 -1 74 328.826 3 ↓

Analogs

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Popular Name: 2-hydrazino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-hydrazino-N-[(4R)-4,5,6,7-tetr…

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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) 0.78 2.63 -11.6 4 7 0 110 325.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydrazino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-hydrazino-N-[(4S)-4,5,6,7-tetr…

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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) 0.78 2.49 -10.7 4 7 0 110 325.419 4 ↓

Analogs

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Popular Name: 2-amino-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-amino-N-[(4R)-4,5,6,7-tetrahyd…

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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) 1.02 2.76 -11.08 3 6 0 98 310.404 3 ↓

Analogs

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Popular Name: 2-amino-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-amino-N-[(4S)-4,5,6,7-tetrahyd…

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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) 1.02 2.61 -10.06 3 6 0 98 310.404 3 ↓

Analogs

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Popular Name: 2-(methylamino)-N-[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-(methylamino)-N-[(4R)-4,5,6,7-…

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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) 1.82 3.89 -11.13 2 6 0 84 324.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methylamino)-N-[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]pyrimidine-5-sulfonamide 2-(methylamino)-N-[(4S)-4,5,6,7-…

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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) 1.82 3.79 -10.22 2 6 0 84 324.431 4 ↓

Parameters Provided:

ring.id = 212088
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 = 212088 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=212088&filter.purchasability=annotated

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