UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35497316
35497316
35497318
35497318
35497320
35497320

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Popular Name: 1-methyl-5-[(S)-methylamino-[(2S)-tetrahydrofuran-2-yl]methyl]indolin-2-one 1-methyl-5-[(S)-methylamino-[(2S…

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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) 1.45 6 -47.83 2 4 1 46 261.345 3 ↓
Hi High (pH 8-9.5) 1.45 5.05 -6.83 1 4 0 42 260.337 3 ↓

Analogs

35497318
35497318
35497320
35497320
35497314
35497314

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[(R)-methylamino-[(2S)-tetrahydrofuran-2-yl]methyl]indolin-2-one 1-methyl-5-[(R)-methylamino-[(2S…

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) 1.45 5.7 -50.95 2 4 1 46 261.345 3 ↓
Hi High (pH 8-9.5) 1.45 4.57 -7.76 1 4 0 42 260.337 3 ↓

Analogs

35497320
35497320
35497314
35497314
35497316
35497316

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[(S)-methylamino-[(2R)-tetrahydrofuran-2-yl]methyl]indolin-2-one 1-methyl-5-[(S)-methylamino-[(2R…

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) 1.45 5.71 -51.17 2 4 1 46 261.345 3 ↓
Hi High (pH 8-9.5) 1.45 4.53 -7.35 1 4 0 42 260.337 3 ↓

Analogs

35497314
35497314
35497316
35497316
35497318
35497318

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-5-[(R)-methylamino-[(2R)-tetrahydrofuran-2-yl]methyl]indolin-2-one 1-methyl-5-[(R)-methylamino-[(2R…

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) 1.45 5.98 -47.18 2 4 1 46 261.345 3 ↓
Hi High (pH 8-9.5) 1.45 4.91 -7.75 1 4 0 42 260.337 3 ↓

Parameters Provided:

ring.id = 17248
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 = 17248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17248&filter.purchasability=annotated

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