UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-2-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1S,2R,3R)-2,3-dimethylc…

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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) 3.63 8.17 -55.71 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.44 -10.29 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.45 -137.23 3 5 2 51 391.6 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1S,2R,3S)-2,3-dimethylc…

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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) 3.63 8.12 -56.02 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.11 -7.17 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.39 -135.41 3 5 2 51 391.6 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1R,2R,3R)-2,3-dimethylc…

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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) 3.63 8.41 -56.72 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 7.8 -11.63 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 10.68 -140.11 3 5 2 51 391.6 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-2-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(3-morpholinopropylamino)-4,5,6,7-tetrahydro-3H-isoindo (3S)-2-[(1R,2R,3S)-2,3-dimethylc…

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) 3.63 8.75 -57.51 2 5 1 49 390.592 6 ↓
Hi High (pH 8-9.5) 3.63 8.03 -11.43 1 5 0 45 389.584 6 ↓
Lo Low (pH 4.5-6) 3.63 11.01 -141.01 3 5 2 51 391.6 6 ↓

Parameters Provided:

ring.id = 62994
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 = 62994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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