UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-isopentyl-isoindolin-1-one (3R)-3-[[(1R,2S,3R)-2,3-dimethyl…

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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) 4.96 11.29 -49.08 2 3 1 37 329.508 5 ↓
Hi High (pH 8-9.5) 4.96 9.8 -9.76 1 3 0 32 328.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-isopentyl-isoindolin-1-one (3S)-3-[[(1R,2S,3R)-2,3-dimethyl…

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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) 4.96 11.46 -43.42 2 3 1 37 329.508 5 ↓
Hi High (pH 8-9.5) 4.96 10.47 -8.78 1 3 0 32 328.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-isopentyl-isoindolin-1-one (3R)-3-[[(1S,2S,3R)-2,3-dimethyl…

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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) 4.96 11.09 -47.38 2 3 1 37 329.508 5 ↓
Hi High (pH 8-9.5) 4.96 9.8 -7.92 1 3 0 32 328.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-isopentyl-isoindolin-1-one (3S)-3-[[(1S,2S,3R)-2,3-dimethyl…

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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) 4.96 11.18 -52.13 2 3 1 37 329.508 5 ↓
Hi High (pH 8-9.5) 4.96 9.97 -10.6 1 3 0 32 328.5 5 ↓

Analogs

9057172
9057172
9057173
9057173

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Popular Name: (3S)-2-butyl-3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]isoindolin-1-one (3S)-2-butyl-3-[[(1R,2S,3S)-2,3-…

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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) 4.74 10.23 -45.81 2 3 1 37 315.481 5 ↓
Hi High (pH 8-9.5) 4.74 9.34 -7.94 1 3 0 32 314.473 5 ↓

Analogs

9057172
9057172
9057173
9057173

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-isopentyl-isoindolin-1-one (3S)-3-[[(1S,2R,3R)-2,3-dimethyl…

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) 4.96 10.46 -45.66 2 3 1 37 329.508 5 ↓
Hi High (pH 8-9.5) 4.96 10.16 -7.51 1 3 0 32 328.5 5 ↓

Parameters Provided:

ring.id = 23982
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 = 23982 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=23982&filter.purchasability=annotated

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