UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36159029
36159029
35744399
35744399
35744401
35744401

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

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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) 1.76 7.18 -51.56 3 6 1 80 378.518 8 ↓
Hi High (pH 8-9.5) 2.21 4.38 -49.24 2 6 0 83 377.51 8 ↓
Hi High (pH 8-9.5) 1.76 5.06 -13.7 2 6 0 78 377.51 8 ↓

Analogs

35744399
35744399
35744401
35744401
36159026
36159026

Draw Identity 99% 90% 80% 70%

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

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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) 1.76 7.41 -50.18 3 6 1 80 378.518 8 ↓
Hi High (pH 8-9.5) 2.21 4.38 -51.79 2 6 0 83 377.51 8 ↓
Hi High (pH 8-9.5) 1.76 5.22 -13.94 2 6 0 78 377.51 8 ↓

Analogs

36159036
36159036
36159055
36159055
36159058
36159058

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2R)-2-hydroxy-3-isobutoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxy-3-i…

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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) 2.14 7.92 -51.38 3 6 1 80 392.545 9 ↓
Hi High (pH 8-9.5) 2.60 5.12 -49.07 2 6 0 83 391.537 9 ↓
Hi High (pH 8-9.5) 2.14 5.81 -13.46 2 6 0 78 391.537 9 ↓

Analogs

36159055
36159055
36159058
36159058
36159033
36159033

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2S)-2-hydroxy-3-isobutoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxy-3-i…

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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) 2.14 8.16 -49.96 3 6 1 80 392.545 9 ↓
Hi High (pH 8-9.5) 2.60 5.12 -51.68 2 6 0 83 391.537 9 ↓
Hi High (pH 8-9.5) 2.14 5.97 -13.84 2 6 0 78 391.537 9 ↓

Analogs

36159042
36159042

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Popular Name: [cyclopropyl-[(2S)-2-hydroxybutyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxybuty…

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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) 1.91 6.84 -47.04 3 5 1 70 334.465 6 ↓
Hi High (pH 8-9.5) 2.37 3.77 -49.01 2 5 0 74 333.457 6 ↓
Hi High (pH 8-9.5) 1.91 4.68 -11.39 2 5 0 69 333.457 6 ↓

Analogs

36159039
36159039

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2R)-2-hydroxybutyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxybuty…

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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) 1.91 7.26 -47.59 3 5 1 70 334.465 6 ↓
Hi High (pH 8-9.5) 2.37 4.23 -49.21 2 5 0 74 333.457 6 ↓
Hi High (pH 8-9.5) 1.91 5.07 -11.85 2 5 0 69 333.457 6 ↓

Analogs

36159051
36159051

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Popular Name: [(2R)-3-[cyclopropyl-[(oxoBLAHyl)methyl]amino]-2-hydroxy-propyl] [(2R)-3-[cyclopropyl-[(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) 2.02 8.87 -54.91 3 7 1 97 406.528 10 ↓
Hi High (pH 8-9.5) 2.48 6.07 -51.06 2 7 0 100 405.52 10 ↓
Hi High (pH 8-9.5) 2.02 6.75 -15.61 2 7 0 96 405.52 10 ↓

Analogs

36159048
36159048

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-3-[cyclopropyl-[(oxoBLAHyl)methyl]amino]-2-hydroxy-propyl] [(2S)-3-[cyclopropyl-[(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) 2.02 9.12 -53.63 3 7 1 97 406.528 10 ↓
Hi High (pH 8-9.5) 2.48 6.08 -53.56 2 7 0 100 405.52 10 ↓
Hi High (pH 8-9.5) 2.02 6.92 -15.88 2 7 0 96 405.52 10 ↓

Analogs

36159058
36159058
36159809
36159809
36159813
36159813
36159033
36159033
36159036
36159036

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2R)-3-ethoxy-2-hydroxy-propyl]amino]methylBLAHone [cyclopropyl-[(2R)-3-ethoxy-2-hy…

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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) 1.39 6.43 -51.51 3 6 1 80 364.491 8 ↓
Hi High (pH 8-9.5) 1.85 3.62 -49.35 2 6 0 83 363.483 8 ↓
Hi High (pH 8-9.5) 1.39 4.31 -13.85 2 6 0 78 363.483 8 ↓

Analogs

36159809
36159809
36159813
36159813
36159033
36159033
36159036
36159036
36159055
36159055

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2S)-3-ethoxy-2-hydroxy-propyl]amino]methylBLAHone [cyclopropyl-[(2S)-3-ethoxy-2-hy…

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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) 1.39 6.66 -50.23 3 6 1 80 364.491 8 ↓
Hi High (pH 8-9.5) 1.85 3.63 -51.94 2 6 0 83 363.483 8 ↓
Hi High (pH 8-9.5) 1.39 4.47 -14.12 2 6 0 78 363.483 8 ↓

Analogs

36159788
36159788
58357559
58357559

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2S)-2-hydroxypropyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxyprop…

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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) 1.41 6.02 -46.51 3 5 1 70 320.438 5 ↓
Hi High (pH 8-9.5) 1.86 2.95 -48.8 2 5 0 74 319.43 5 ↓
Hi High (pH 8-9.5) 1.41 3.85 -11.7 2 5 0 69 319.43 5 ↓

Analogs

58357559
58357559
36159785
36159785

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2R)-2-hydroxypropyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxyprop…

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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) 1.41 6.17 -48.95 3 5 1 70 320.438 5 ↓
Hi High (pH 8-9.5) 1.86 3.29 -49.23 2 5 0 74 319.43 5 ↓
Hi High (pH 8-9.5) 1.41 3.78 -11.34 2 5 0 69 319.43 5 ↓

Analogs

36159796
36159796

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2R)-3-allyloxy-2-hydroxy-propyl]-cyclopropyl-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) 1.66 7 -52.25 3 6 1 80 376.502 9 ↓
Hi High (pH 8-9.5) 2.12 4.2 -49.94 2 6 0 83 375.494 9 ↓
Hi High (pH 8-9.5) 1.66 4.89 -14.05 2 6 0 78 375.494 9 ↓

Analogs

36159792
36159792

Draw Identity 99% 90% 80% 70%

Popular Name: [[(2S)-3-allyloxy-2-hydroxy-propyl]-cyclopropyl-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) 1.66 7.23 -50.76 3 6 1 80 376.502 9 ↓
Hi High (pH 8-9.5) 2.12 4.2 -52.51 2 6 0 83 375.494 9 ↓
Hi High (pH 8-9.5) 1.66 5.04 -14.29 2 6 0 78 375.494 9 ↓

Analogs

36159805
36159805

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2R)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2R)-2-hydroxy-3-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) 1.18 6.97 -54.82 3 6 1 80 374.486 8 ↓
Hi High (pH 8-9.5) 1.63 4.17 -52.56 2 6 0 83 373.478 8 ↓
Hi High (pH 8-9.5) 1.18 4.86 -16.07 2 6 0 78 373.478 8 ↓

Analogs

36159802
36159802

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropyl-[(2S)-2-hydroxy-3-prop-2-ynoxy-propyl]amino]methylBLAHone [cyclopropyl-[(2S)-2-hydroxy-3-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) 1.18 7.2 -53.27 3 6 1 80 374.486 8 ↓
Hi High (pH 8-9.5) 1.63 4.17 -55.27 2 6 0 83 373.478 8 ↓
Hi High (pH 8-9.5) 1.18 5.01 -16.37 2 6 0 78 373.478 8 ↓

Analogs

36159813
36159813
36159055
36159055
36159058
36159058

Draw Identity 99% 90% 80% 70%

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

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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) 1.01 5.46 -51.53 3 6 1 80 350.464 7 ↓
Hi High (pH 8-9.5) 1.47 2.66 -49.41 2 6 0 83 349.456 7 ↓
Hi High (pH 8-9.5) 1.01 3.35 -13.9 2 6 0 78 349.456 7 ↓

Analogs

36159055
36159055
36159058
36159058
36159809
36159809

Draw Identity 99% 90% 80% 70%

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

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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) 1.01 5.69 -50.32 3 6 1 80 350.464 7 ↓
Hi High (pH 8-9.5) 1.47 2.66 -52.06 2 6 0 83 349.456 7 ↓
Hi High (pH 8-9.5) 1.01 3.5 -14.21 2 6 0 78 349.456 7 ↓

Parameters Provided:

ring.id = 77023
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 = 77023 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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