UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36146563
36146563

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Popular Name: (2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-mo (2R)-1-[[(5S)-3-(4-chlorophenyl)…

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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) 3.91 8.42 -46.73 2 6 1 59 479.428 9 ↓
Hi High (pH 8-9.5) 3.91 6.52 -10.59 1 6 0 58 478.42 9 ↓
Lo Low (pH 4.5-6) 3.91 10.74 -118.08 3 6 2 60 480.436 9 ↓

Analogs

36146562
36146562

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Popular Name: (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-mo (2R)-1-[[(5R)-3-(4-chlorophenyl)…

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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) 3.91 8.45 -46.31 2 6 1 59 479.428 9 ↓
Hi High (pH 8-9.5) 3.91 6.43 -12.98 1 6 0 58 478.42 9 ↓
Lo Low (pH 4.5-6) 3.91 10.69 -114.81 3 6 2 60 480.436 9 ↓

Analogs

36146573
36146573

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Popular Name: (2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-mo (2R)-1-[[(5S)-3-(4-chlorophenyl)…

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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) 3.40 7.99 -47.62 2 6 1 59 462.973 9 ↓
Hi High (pH 8-9.5) 3.40 6.08 -11.58 1 6 0 58 461.965 9 ↓
Lo Low (pH 4.5-6) 3.40 10.31 -119.09 3 6 2 60 463.981 9 ↓

Analogs

36146572
36146572

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Popular Name: (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-mo (2R)-1-[[(5R)-3-(4-chlorophenyl)…

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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) 3.40 8 -47.23 2 6 1 59 462.973 9 ↓
Hi High (pH 8-9.5) 3.40 5.99 -14.14 1 6 0 58 461.965 9 ↓
Lo Low (pH 4.5-6) 3.40 10.24 -115.87 3 6 2 60 463.981 9 ↓

Analogs

36146665
36146665

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Popular Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-mo (2R)-1-[(3-chlorophenyl)methyl-[…

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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) 3.35 8.17 -51.21 2 6 1 59 462.973 9 ↓
Hi High (pH 8-9.5) 3.35 6.23 -13.03 1 6 0 58 461.965 9 ↓
Lo Low (pH 4.5-6) 3.35 10.5 -126.82 3 6 2 60 463.981 9 ↓

Analogs

36146664
36146664

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Popular Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-mo (2R)-1-[(3-chlorophenyl)methyl-[…

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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) 3.35 7.81 -47.99 2 6 1 59 462.973 9 ↓
Hi High (pH 8-9.5) 3.35 6.06 -15.33 1 6 0 58 461.965 9 ↓
Lo Low (pH 4.5-6) 3.35 10.12 -120.02 3 6 2 60 463.981 9 ↓

Analogs

36146721
36146721

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Popular Name: (2R)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-m (2R)-1-[[(5S)-3-(4-chlorophenyl)…

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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) 3.29 6.44 -44.57 2 7 1 68 475.009 10 ↓
Lo Low (pH 4.5-6) 3.29 8.74 -116.11 3 7 2 69 476.017 10 ↓

Analogs

36146720
36146720

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Popular Name: (2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydroisoxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-m (2R)-1-[[(5R)-3-(4-chlorophenyl)…

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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) 3.29 7.23 -44.22 2 7 1 68 475.009 10 ↓
Lo Low (pH 4.5-6) 3.29 9.47 -112.1 3 7 2 69 476.017 10 ↓

Analogs

36147194
36147194

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Popular Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-morpholino-p (2R)-1-[(3-chlorophenyl)methyl-[…

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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) 3.24 8.03 -47.86 2 6 1 59 444.983 9 ↓
Hi High (pH 8-9.5) 3.24 6.1 -9.32 1 6 0 58 443.975 9 ↓
Lo Low (pH 4.5-6) 3.24 10.36 -123.52 3 6 2 60 445.991 9 ↓

Analogs

36147190
36147190

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Popular Name: (2R)-1-[(3-chlorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-morpholino-p (2R)-1-[(3-chlorophenyl)methyl-[…

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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) 3.24 7.66 -45.07 2 6 1 59 444.983 9 ↓
Hi High (pH 8-9.5) 3.24 5.92 -11.36 1 6 0 58 443.975 9 ↓
Lo Low (pH 4.5-6) 3.24 9.98 -117.84 3 6 2 60 445.991 9 ↓

Analogs

36147267
36147267

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Popular Name: (2R)-1-[(3-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-morpholino-p (2R)-1-[(3-fluorophenyl)methyl-[…

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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) 2.72 7.58 -49.09 2 6 1 59 428.528 9 ↓
Hi High (pH 8-9.5) 2.72 5.65 -9.79 1 6 0 58 427.52 9 ↓
Lo Low (pH 4.5-6) 2.72 9.91 -125.1 3 6 2 60 429.536 9 ↓

Analogs

36147264
36147264

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Popular Name: (2R)-1-[(3-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydroisoxazol-5-yl]methyl]amino]-3-morpholino-p (2R)-1-[(3-fluorophenyl)methyl-[…

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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) 2.72 7.21 -45.94 2 6 1 59 428.528 9 ↓
Hi High (pH 8-9.5) 2.72 5.47 -11.84 1 6 0 58 427.52 9 ↓
Lo Low (pH 4.5-6) 2.72 9.53 -118.79 3 6 2 60 429.536 9 ↓

Parameters Provided:

ring.id = 70186
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 = 70186 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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