UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19964807
19964807
19964109
19964109

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Popular Name: (3S)-3-(2,3-dihydrobenzofuran-5-ylamino)-5-methyl-indolin-2-one (3S)-3-(2,3-dihydrobenzofuran-5-…

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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) 2.82 5.29 -9.25 2 4 0 50 280.327 2 ↓
Lo Low (pH 4.5-6) 2.82 5.63 -40.39 3 4 1 55 281.335 2 ↓

Analogs

19964807
19964807

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Popular Name: (3S)-3-(2,3-dihydrobenzofuran-5-ylamino)indolin-2-one (3S)-3-(2,3-dihydrobenzofuran-5-…

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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) 2.39 4.62 -9.55 2 4 0 50 266.3 2 ↓
Lo Low (pH 4.5-6) 2.39 4.96 -40.72 3 4 1 55 267.308 2 ↓

Analogs

19903307
19903307
19964556
19964556

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Popular Name: (3R)-6-bromo-3-(2,3-dihydrobenzofuran-5-ylamino)indolin-2-one (3R)-6-bromo-3-(2,3-dihydrobenzo…

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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) 3.18 5.24 -8.99 2 4 0 50 345.196 2 ↓
Lo Low (pH 4.5-6) 3.18 5.56 -45.24 3 4 1 55 346.204 2 ↓

Analogs

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Popular Name: (3R)-3-(2,3-dihydrobenzofuran-5-ylamino)-5-fluoro-indolin-2-one (3R)-3-(2,3-dihydrobenzofuran-5-…

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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) 2.53 4.68 -9.62 2 4 0 50 284.29 2 ↓
Lo Low (pH 4.5-6) 2.53 5.01 -42.69 3 4 1 55 285.298 2 ↓

Analogs

20193920
20193920
19920245
19920245
19876999
19876999
19879611
19879611

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Popular Name: (3R)-5-chloro-3-(2,3-dihydrobenzofuran-5-ylamino)indolin-2-one (3R)-5-chloro-3-(2,3-dihydrobenz…

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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) 3.05 5.14 -9.11 2 4 0 50 300.745 2 ↓
Lo Low (pH 4.5-6) 3.05 5.47 -42.02 3 4 1 55 301.753 2 ↓

Analogs

19877286
19877286

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Popular Name: (3S)-4-bromo-3-(2,3-dihydrobenzofuran-5-ylamino)indolin-2-one (3S)-4-bromo-3-(2,3-dihydrobenzo…

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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) 3.15 5.23 -9.86 2 4 0 50 345.196 2 ↓
Lo Low (pH 4.5-6) 3.15 5.62 -32.2 3 4 1 55 346.204 2 ↓

Analogs

19964959
19964959
19942049
19942049
19913769
19913769

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Popular Name: (3R)-5-bromo-3-(2,3-dihydrobenzofuran-5-ylamino)indolin-2-one (3R)-5-bromo-3-(2,3-dihydrobenzo…

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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) 3.18 5.25 -9.07 2 4 0 50 345.196 2 ↓
Lo Low (pH 4.5-6) 3.18 5.58 -41.94 3 4 1 55 346.204 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(2,3-dihydrobenzofuran-5-ylamino)-6-fluoro-indolin-2-one (3R)-3-(2,3-dihydrobenzofuran-5-…

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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) 2.53 4.69 -9.37 2 4 0 50 284.29 2 ↓
Lo Low (pH 4.5-6) 2.53 5.02 -45.9 3 4 1 55 285.298 2 ↓

Parameters Provided:

ring.id = 148875
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 = 148875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148875&filter.purchasability=annotated

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