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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36156542
36156542
36158648
36158648
36158653
36158653
36158708
36158708
36158710
36158710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-isobutyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3 2-[[[(2R)-2-hydroxy-3-phenyl-pro…

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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) 4.11 10.77 -55.17 3 5 1 70 426.606 8 ↓
Hi High (pH 8-9.5) 4.57 8.51 -49.48 2 5 0 74 425.598 8 ↓
Hi High (pH 8-9.5) 4.11 9.46 -13.22 2 5 0 69 425.598 8 ↓

Analogs

36158648
36158648
36158653
36158653
36158708
36158708
36158710
36158710
36156540
36156540

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2S)-2-hydroxy-3-phenyl-propyl]-isobutyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3 2-[[[(2S)-2-hydroxy-3-phenyl-pro…

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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) 4.11 11.47 -57.92 3 5 1 70 426.606 8 ↓
Hi High (pH 8-9.5) 4.57 8.57 -51.46 2 5 0 74 425.598 8 ↓
Hi High (pH 8-9.5) 4.11 10.17 -14.38 2 5 0 69 425.598 8 ↓

Analogs

36156770
36156770

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiop 2-[[[(2R)-2-hydroxy-3-phenyl-pro…

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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 9.4 -57.98 3 6 1 80 442.605 10 ↓
Hi High (pH 8-9.5) 3.24 7.26 -15.31 2 6 0 78 441.597 10 ↓
Hi High (pH 8-9.5) 3.70 6.93 -51.8 2 6 0 83 441.597 10 ↓

Analogs

36156767
36156767

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2S)-2-hydroxy-3-phenyl-propyl]-(3-methoxypropyl)amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiop 2-[[[(2S)-2-hydroxy-3-phenyl-pro…

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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 9.58 -56.76 3 6 1 80 442.605 10 ↓
Hi High (pH 8-9.5) 3.24 7.25 -15.31 2 6 0 78 441.597 10 ↓
Hi High (pH 8-9.5) 3.70 7.04 -46.33 2 6 0 83 441.597 10 ↓

Analogs

36158653
36158653
36158708
36158708
36158710
36158710
36160885
36160885
36160889
36160889

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-propyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d 2-[[[(2R)-2-hydroxy-3-phenyl-pro…

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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) 3.87 10.33 -56.67 3 5 1 70 412.579 8 ↓
Hi High (pH 8-9.5) 4.32 7.86 -50.89 2 5 0 74 411.571 8 ↓

Analogs

36158708
36158708
36158710
36158710
36160885
36160885
36160889
36160889
36156540
36156540

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2S)-2-hydroxy-3-phenyl-propyl]-propyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d 2-[[[(2S)-2-hydroxy-3-phenyl-pro…

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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) 3.87 10.5 -53.32 3 5 1 70 412.579 8 ↓
Hi High (pH 8-9.5) 4.32 7.98 -43.51 2 5 0 74 411.571 8 ↓

Analogs

36158710
36158710
36160885
36160885
36160889
36160889
36156540
36156540
36156542
36156542

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-isopentyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2, 2-[[[(2R)-2-hydroxy-3-phenyl-pro…

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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) 4.64 11.65 -57.71 3 5 1 70 440.633 9 ↓
Hi High (pH 8-9.5) 5.10 9.15 -51.06 2 5 0 74 439.625 9 ↓

Analogs

36160885
36160885
36160889
36160889
36156540
36156540
36156542
36156542
36158648
36158648

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(2S)-2-hydroxy-3-phenyl-propyl]-isopentyl-amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2, 2-[[[(2S)-2-hydroxy-3-phenyl-pro…

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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) 4.64 11.79 -54.77 3 5 1 70 440.633 9 ↓
Hi High (pH 8-9.5) 5.10 9.26 -43.71 2 5 0 74 439.625 9 ↓

Analogs

36158753
36158753

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[allyl-[(2R)-2-hydroxy-3-phenyl-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]p 2-[[allyl-[(2R)-2-hydroxy-3-phen…

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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 10.63 -52.94 3 5 1 70 410.563 8 ↓
Hi High (pH 8-9.5) 4.09 7.86 -49.49 2 5 0 74 409.555 8 ↓

Analogs

36158750
36158750

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[allyl-[(2S)-2-hydroxy-3-phenyl-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]p 2-[[allyl-[(2S)-2-hydroxy-3-phen…

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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 10.44 -55.15 3 5 1 70 410.563 8 ↓
Hi High (pH 8-9.5) 4.09 7.98 -49.96 2 5 0 74 409.555 8 ↓

Analogs

36160889
36160889
36158648
36158648
36158653
36158653
36158708
36158708
36158710
36158710

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[ethyl-[(2R)-2-hydroxy-3-phenyl-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]p 2-[[ethyl-[(2R)-2-hydroxy-3-phen…

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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) 3.36 9.6 -55.56 3 5 1 70 398.552 7 ↓
Hi High (pH 8-9.5) 3.82 7.11 -49.7 2 5 0 74 397.544 7 ↓

Analogs

36158648
36158648
36158653
36158653
36158708
36158708
36158710
36158710
36160885
36160885

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[ethyl-[(2S)-2-hydroxy-3-phenyl-propyl]amino]methyl]-5,6,7,8-tetrahydro-3H-benzothiopheno[2,3-d]p 2-[[ethyl-[(2S)-2-hydroxy-3-phen…

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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) 3.36 9.77 -52.6 3 5 1 70 398.552 7 ↓
Hi High (pH 8-9.5) 3.82 7.22 -43.98 2 5 0 74 397.544 7 ↓

Analogs

36161466
36161466

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-isopentyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-ben (7R)-2-[[[(2R)-2-hydroxy-3-pheny…

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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) 5.12 12.19 -57.16 3 5 1 70 454.66 9 ↓
Hi High (pH 8-9.5) 5.57 9.6 -48.39 2 5 0 74 453.652 9 ↓
Hi High (pH 8-9.5) 5.12 10.03 -13.57 2 5 0 69 453.652 9 ↓

Analogs

36161462
36161462

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-2-[[[(2R)-2-hydroxy-3-phenyl-propyl]-isopentyl-amino]methyl]-7-methyl-5,6,7,8-tetrahydro-3H-ben (7S)-2-[[[(2R)-2-hydroxy-3-pheny…

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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) 5.12 12.57 -57.12 3 5 1 70 454.66 9 ↓
Hi High (pH 8-9.5) 5.57 10.28 -49.72 2 5 0 74 453.652 9 ↓
Hi High (pH 8-9.5) 5.12 10.27 -12.74 2 5 0 69 453.652 9 ↓

Parameters Provided:

ring.id = 76008
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 = 76008 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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