UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2,3-dimethyl-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]acetamide 2-(2,3-dimethyl-N-methylsulfonyl…

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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) 1.67 3.86 -26.59 1 7 0 82 366.487 5 ↓

Analogs

4543753
4543753
4543756
4543756

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Popular Name: (2S)-2-(4-ethoxy-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]propanamide (2S)-2-(4-ethoxy-N-methylsulfony…

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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) 1.63 2.85 -23.98 1 8 0 91 396.513 7 ↓
Hi High (pH 8-9.5) 1.81 1.53 -63.51 0 8 -1 98 395.505 7 ↓

Analogs

4543753
4543753
4543756
4543756

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-ethoxy-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]propanamide (2R)-2-(4-ethoxy-N-methylsulfony…

Find On: PubMed — Wikipedia — Google

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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) 1.63 2.76 -15.54 1 8 0 91 396.513 7 ↓
Hi High (pH 8-9.5) 1.81 1.33 -46.8 0 8 -1 98 395.505 7 ↓

Analogs

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Popular Name: 2-(4-isopropyl-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]acetamide 2-(4-isopropyl-N-methylsulfonyl-…

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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) 2.38 4.47 -26.43 1 7 0 82 380.514 6 ↓

Analogs

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Popular Name: (2S)-2-(4-methoxy-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]propanamide (2S)-2-(4-methoxy-N-methylsulfon…

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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) 1.25 1.72 -16.4 1 8 0 91 382.486 6 ↓
Hi High (pH 8-9.5) 1.44 0.41 -46.84 0 8 -1 98 381.478 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-methoxy-N-methylsulfonyl-anilino)-N-[(1-methyl-4-piperidylidene)amino]propanamide (2R)-2-(4-methoxy-N-methylsulfon…

Find On: PubMed — Wikipedia — Google

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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) 1.25 2.01 -27.04 1 8 0 91 382.486 6 ↓
Hi High (pH 8-9.5) 1.44 0.58 -64.54 0 8 -1 98 381.478 6 ↓

Parameters Provided:

ring.id = 171057
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 = 171057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=171057&filter.purchasability=annotated

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