UCSF

CRAC (Public by zhoulab928) Default Purchasability Report

ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

18096552
18096552
3096113
3096113

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Vendors

Activity (Go SEA)

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) 5.65 9.49 -50.74 0 3 -1 52 304.369 4
Mid Mid (pH 6-8) 5.65 8.62 -9.15 1 3 0 50 305.377 4

Analogs

18096552
18096552
16291587
16291587

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Vendors

Activity (Go SEA)

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) 4.97 9.21 -53.13 0 3 -1 52 298.321 1
Mid Mid (pH 6-8) 4.97 8.34 -10.24 1 3 0 50 299.329 1

Analogs

16545723
16545723
16639405
16639405
16639543
16639543
25809294
25809294
39379208
39379208

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Vendors

And 1 More

Activity (Go SEA)

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) 4.61 7.72 -51.82 0 3 -1 52 276.315 1
Ref Reference (pH 7) 4.61 8.15 -53.34 0 3 -1 52 276.315 1
Mid Mid (pH 6-8) 4.61 6.85 -9.66 1 3 0 50 277.323 1

Analogs

16524196
16524196
16525541
16525541
16545723
16545723
16639405
16639405
16639543
16639543

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Vendors

And 1 More

Activity (Go SEA)

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) 4.70 8.36 -52.4 0 3 -1 52 276.315 2
Ref Reference (pH 7) 3.23 8.72 -8.24 0 3 0 47 277.323 2
Ref Reference (pH 7) 4.70 7.93 -50.87 0 3 -1 52 276.315 2

Analogs

25809294
25809294
39379208
39379208
39379210
39379210
39379211
39379211
39379301
39379301

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Vendors

And 10 More

Activity (Go SEA)

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) 2.32 7.28 -8.67 0 3 0 47 249.269 1
Ref Reference (pH 7) 3.79 6.5 -51.26 0 3 -1 52 248.261 1
Mid Mid (pH 6-8) 3.79 6.08 -9.42 1 3 0 50 249.269 1

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 4 More

Activity (Go SEA)

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) 3.83 7.47 -123.21 0 5 -2 93 291.262 2
Ref Reference (pH 7) 2.36 8.7 -60.67 0 5 -1 87 292.27 2
Mid Mid (pH 6-8) 2.36 8.17 -55.98 0 5 -1 87 292.27 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 4.21 8.84 -7.54 0 3 0 47 352.604 1

Analogs

39379208
39379208
39379210
39379210
39379211
39379211

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) -0.16 6.88 -49.12 1 7 -1 116 349.322 4
Mid Mid (pH 6-8) 1.31 6.39 -92.71 1 7 -2 122 348.314 4

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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 2.25 -14.54 2 6 0 107 328.349 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 2.27 7.73 -13.18 0 4 0 59 300.317 1
Lo Low (pH 4.5-6) 2.27 8.24 -39.32 1 4 1 61 301.325 1

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 4 More

Activity (Go SEA)

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) 2.25 8.43 -14.6 0 6 0 92 294.266 2

Analogs

13115246
13115246
16490835
16490835

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Vendors

And 2 More

Activity (Go SEA)

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) 5.78 9.55 -52.52 0 4 -1 62 334.395 6
Mid Mid (pH 6-8) 5.78 8.24 -9.4 1 4 0 59 335.403 6
Mid Mid (pH 6-8) 5.78 8.68 -9.4 1 4 0 59 335.403 6

Analogs

12445697
12445697
12462190
12462190

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Vendors

Activity (Go SEA)

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) 3.67 7.68 -110.7 0 5 -2 93 291.262 2
Mid Mid (pH 6-8) 3.67 6.81 -54.88 1 5 -1 90 292.27 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 5.07 10.59 -56.3 0 3 -1 52 324.359 1
Ref Reference (pH 7) 5.07 10.05 -53.24 0 3 -1 52 324.359 1
Mid Mid (pH 6-8) 5.07 9.71 -11.25 1 3 0 50 325.367 1

Analogs

16524196
16524196
16525541
16525541
16545723
16545723
16639405
16639405
16639543
16639543

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 5.30 8.42 -50.51 0 3 -1 52 290.342 2
Mid Mid (pH 6-8) 5.30 9.85 -37.49 0 3 -1 52 290.342 2
Mid Mid (pH 6-8) 5.30 7.56 -9.04 1 3 0 50 291.35 2

Analogs

16524196
16524196
16525541
16525541
16545723
16545723

Draw Identity 99% 90% 80% 70%

Vendors

    None

Activity (Go SEA)

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) 2.22 7.78 -12.08 0 4 0 64 291.306 2
Mid Mid (pH 6-8) 3.68 8.28 -36.42 0 4 -1 70 290.298 2

Analogs

25809294
25809294
39379301
39379301

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 4.61 8.27 -52.92 0 3 -1 52 276.315 1
Mid Mid (pH 6-8) 4.61 7.8 -51.72 0 3 -1 52 276.315 1
Mid Mid (pH 6-8) 4.61 6.96 -9.57 1 3 0 50 277.323 1

Analogs

1707100
1707100
16545723
16545723
16639405
16639405
16639543
16639543

Draw Identity 99% 90% 80% 70%

Vendors

And 4 More

Activity (Go SEA)

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) 3.14 8.76 -8.39 0 3 0 47 277.323 1
Mid Mid (pH 6-8) 4.61 7.11 -9.36 1 3 0 50 277.323 1
Mid Mid (pH 6-8) 4.61 7.62 -8.96 1 3 0 50 277.323 1

Analogs

13115246
13115246

Draw Identity 99% 90% 80% 70%

Vendors

And 21 More

Activity (Go SEA)

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) 2.05 5.02 -11.36 1 4 0 67 265.268 1
Mid Mid (pH 6-8) 2.05 4.5 -9.87 1 4 0 67 265.268 1
Mid Mid (pH 6-8) 3.52 3.48 -11.08 2 4 0 70 265.268 1

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 11 More

Activity (Go SEA)

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) 1.84 4.44 -9.24 1 4 0 67 265.268 1
Mid Mid (pH 6-8) 3.31 4.29 -53.63 1 4 -1 73 264.26 1

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 3.19 8.29 -9.87 0 3 0 47 317.266 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

    None

Activity (Go SEA)

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) 2.23 7.81 -49.32 0 5 -1 87 292.27 2
Mid Mid (pH 6-8) 3.70 7.52 -96.21 0 5 -2 93 291.262 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

Activity (Go SEA)

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) 2.28 8 -10.76 0 6 0 92 294.266 2