UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159075
36159075
36159086
36159086
36159090
36159090

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Popular Name: [cyclohexyl-[(2R)-2-hydroxy-3-isopropoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2R)-2-hydroxy-3-is…

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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 8.59 -53.84 3 6 1 80 420.599 8 ↓
Hi High (pH 8-9.5) 3.75 6.06 -53.01 2 6 0 83 419.591 8 ↓
Hi High (pH 8-9.5) 3.29 6.57 -15.03 2 6 0 78 419.591 8 ↓

Analogs

36159086
36159086
36159090
36159090
36159072
36159072

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Popular Name: [cyclohexyl-[(2S)-2-hydroxy-3-isopropoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2S)-2-hydroxy-3-is…

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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 8.28 -54.63 3 6 1 80 420.599 8 ↓
Hi High (pH 8-9.5) 3.75 5.73 -52.62 2 6 0 83 419.591 8 ↓
Hi High (pH 8-9.5) 3.29 6.38 -15.25 2 6 0 78 419.591 8 ↓

Analogs

36159090
36159090
36159072
36159072
36159075
36159075

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Popular Name: [[(2R)-3-tert-butoxy-2-hydroxy-propyl]-cyclohexyl-amino]methylBLAHone [[(2R)-3-tert-butoxy-2-hydroxy-p…

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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) 3.74 8.98 -53.86 3 6 1 80 434.626 8 ↓
Hi High (pH 8-9.5) 4.20 6.45 -52.7 2 6 0 83 433.618 8 ↓
Hi High (pH 8-9.5) 3.74 6.95 -14.99 2 6 0 78 433.618 8 ↓

Analogs

36159072
36159072
36159075
36159075
36159086
36159086

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-tert-butoxy-2-hydroxy-propyl]-cyclohexyl-amino]methylBLAHone [[(2S)-3-tert-butoxy-2-hydroxy-p…

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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) 3.74 8.65 -54.55 3 6 1 80 434.626 8 ↓
Hi High (pH 8-9.5) 4.20 6.12 -52.37 2 6 0 83 433.618 8 ↓
Hi High (pH 8-9.5) 3.74 6.77 -15.14 2 6 0 78 433.618 8 ↓

Analogs

36159099
36159099

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Popular Name: [(2R)-3-[cyclohexyl-[(oxoBLAHyl)methyl]amino]-2-hydroxy-propyl] [(2R)-3-[cyclohexyl-[(oxoBLAHyl)…

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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) 3.56 10.3 -56.35 3 7 1 97 448.609 10 ↓
Hi High (pH 8-9.5) 4.02 7.77 -55.11 2 7 0 100 447.601 10 ↓
Hi High (pH 8-9.5) 3.56 8.26 -16.34 2 7 0 96 447.601 10 ↓

Analogs

36159094
36159094

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Popular Name: [(2S)-3-[cyclohexyl-[(oxoBLAHyl)methyl]amino]-2-hydroxy-propyl] [(2S)-3-[cyclohexyl-[(oxoBLAHyl)…

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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) 3.56 9.98 -56.89 3 7 1 97 448.609 10 ↓
Hi High (pH 8-9.5) 4.02 7.43 -54.78 2 7 0 100 447.601 10 ↓
Hi High (pH 8-9.5) 3.56 8.09 -16.6 2 7 0 96 447.601 10 ↓

Analogs

36159838
36159838

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Popular Name: [cyclohexyl-[(2S)-2-hydroxypropyl]amino]methylBLAHone [cyclohexyl-[(2S)-2-hydroxypropy…

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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) 2.95 7.87 -44.51 3 5 1 70 362.519 5 ↓
Hi High (pH 8-9.5) 3.40 5.49 -45.27 2 5 0 74 361.511 5 ↓
Hi High (pH 8-9.5) 2.95 5.7 -10.75 2 5 0 69 361.511 5 ↓

Analogs

36159834
36159834

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Popular Name: [cyclohexyl-[(2R)-2-hydroxypropyl]amino]methylBLAHone [cyclohexyl-[(2R)-2-hydroxypropy…

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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) 2.95 8.14 -45.87 3 5 1 70 362.519 5 ↓
Hi High (pH 8-9.5) 3.40 6.16 -47.91 2 5 0 74 361.511 5 ↓
Hi High (pH 8-9.5) 2.95 5.83 -9.97 2 5 0 69 361.511 5 ↓

Analogs

36159846
36159846

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Popular Name: [[(2R)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methylBLAHone [[(2R)-3-allyloxy-2-hydroxy-prop…

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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) 3.20 8.42 -54.62 3 6 1 80 418.583 9 ↓
Hi High (pH 8-9.5) 3.66 5.89 -53.6 2 6 0 83 417.575 9 ↓
Hi High (pH 8-9.5) 3.20 6.4 -15.46 2 6 0 78 417.575 9 ↓

Analogs

36159842
36159842

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-allyloxy-2-hydroxy-propyl]-cyclohexyl-amino]methylBLAHone [[(2S)-3-allyloxy-2-hydroxy-prop…

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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) 3.20 8.09 -55.29 3 6 1 80 418.583 9 ↓
Hi High (pH 8-9.5) 3.66 5.56 -53.27 2 6 0 83 417.575 9 ↓
Hi High (pH 8-9.5) 3.20 6.21 -15.72 2 6 0 78 417.575 9 ↓

Analogs

36159854
36159854

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclohexyl-[(2R)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2R)-2-hydroxy-3-pr…

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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 8.39 -57.52 3 6 1 80 416.567 8 ↓
Hi High (pH 8-9.5) 3.17 5.86 -56.42 2 6 0 83 415.559 8 ↓
Hi High (pH 8-9.5) 2.72 6.36 -17.79 2 6 0 78 415.559 8 ↓

Analogs

36159850
36159850

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclohexyl-[(2S)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2S)-2-hydroxy-3-pr…

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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 8.07 -58.27 3 6 1 80 416.567 8 ↓
Hi High (pH 8-9.5) 3.17 5.53 -56.11 2 6 0 83 415.559 8 ↓
Hi High (pH 8-9.5) 2.72 6.18 -18.05 2 6 0 78 415.559 8 ↓

Analogs

36159864
36159864

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclohexyl-[(2R)-2-hydroxy-3-methoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2R)-2-hydroxy-3-me…

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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) 2.56 6.88 -53.81 3 6 1 80 392.545 7 ↓
Hi High (pH 8-9.5) 3.01 4.35 -53.11 2 6 0 83 391.537 7 ↓
Hi High (pH 8-9.5) 2.56 4.85 -15.27 2 6 0 78 391.537 7 ↓

Analogs

36159859
36159859

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclohexyl-[(2S)-2-hydroxy-3-methoxy-propyl]amino]methylBLAHone [cyclohexyl-[(2S)-2-hydroxy-3-me…

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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) 2.56 6.56 -54.55 3 6 1 80 392.545 7 ↓
Hi High (pH 8-9.5) 3.01 4.02 -52.77 2 6 0 83 391.537 7 ↓
Hi High (pH 8-9.5) 2.56 4.67 -15.55 2 6 0 78 391.537 7 ↓

Parameters Provided:

ring.id = 77057
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 = 77057 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=77057&filter.purchasability=annotated

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