UCSF

ROCK1_1uM_instock (Public by mshender) Default Purchasability Report

ZINC Item Suppliers, Protomers, & Similar Substances

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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) 2.43 -0.17 -6.57 2 6 0 82 255.281 3

Analogs

34372266
34372266

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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) 2.68 0.42 -6.23 2 6 0 82 257.297 3

Analogs

22708
22708
3940873
3940873
34560001
34560001
36518853
36518853

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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) 1.64 4.88 -54.88 2 5 1 67 320.438 2
Hi High (pH 8-9.5) 1.64 3.67 -14.03 1 5 0 62 319.43 2

Analogs

3940873
3940873
34560001
34560001
36518853
36518853
22706
22706

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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) 1.64 4.74 -55.11 2 5 1 67 320.438 2
Hi High (pH 8-9.5) 1.64 3.44 -14.79 1 5 0 62 319.43 2

Analogs

12061
12061
12062
12062
3873971
3873971
28383661
28383661
28384175
28384175

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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) 0.72 3.52 -39.49 4 4 1 70 248.35 3
Hi High (pH 8-9.5) 1.72 5.1 -91.09 7 8 2 122 438.507 5

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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) 0.33 2.25 -60.06 3 6 1 87 308.383 2
Hi High (pH 8-9.5) 0.33 1.07 -15.69 2 6 0 82 307.375 2

Analogs

3913850
3913850
3932843
3932843
4095791
4095791
12501465
12501465
33790481
33790481

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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) 3.89 8.49 -39.52 3 7 1 74 467.549 2
Hi High (pH 8-9.5) 3.89 8.85 -16.32 2 7 0 69 466.541 2

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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) 0.62 4.12 -54.24 3 4 1 59 245.302 2

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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) 0.20 3.16 -47.6 5 9 1 124 343.415 5
Mid Mid (pH 6-8) 0.20 5.01 -185.85 7 9 3 130 345.431 5
Mid Mid (pH 6-8) 0.20 3.06 -48.75 5 9 1 124 343.415 5

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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) 0.84 3.82 -6.45 2 7 0 96 230.231 2
Mid Mid (pH 6-8) 0.84 4.39 -29.54 3 7 1 97 231.239 2
Lo Low (pH 4.5-6) 0.84 4.1 -38.24 3 7 1 97 231.239 2

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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) 3.73 6.44 -18.15 3 13 0 156 570.61 10
Mid Mid (pH 6-8) 3.73 9.83 -83.61 5 13 2 158 572.626 10
Lo Low (pH 4.5-6) 3.73 9.88 -82.4 5 13 2 158 572.626 10

Analogs

34372266
34372266

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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) 1.93 5.57 -6.64 2 6 0 83 229.243 2

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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) 4.01 7.54 -12.64 3 6 0 87 432.377 4

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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) 4.01 7.55 -12.83 3 6 0 87 432.377 4

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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) 3.42 7.58 -52.57 4 5 1 78 359.453 6
Hi High (pH 8-9.5) 2.21 5.96 -91.78 7 8 2 122 470.524 6
Hi High (pH 8-9.5) 3.42 7.29 -9.63 3 5 0 77 358.445 6

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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) 0.88 3.5 -58.49 2 5 1 67 292.384 2
Hi High (pH 8-9.5) 0.88 2.33 -15.91 1 5 0 62 291.376 2

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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) 1.86 4.73 -55.02 5 10 1 142 426.501 5
Hi High (pH 8-9.5) 9.94 23.06 -7.51 1 3 0 47 633.014 17

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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) 2.38 8.27 -53.55 3 8 1 90 409.466 7
Hi High (pH 8-9.5) 2.38 5.75 -14.73 2 8 0 89 408.458 7

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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) 2.38 8.27 -51.81 3 8 1 90 409.466 7
Hi High (pH 8-9.5) 2.38 5.75 -14.93 2 8 0 89 408.458 7

Analogs

34663498
34663498

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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) 4.39 9.42 -42.33 4 7 1 97 514.343 4
Hi High (pH 8-9.5) 4.39 8.3 -30.62 2 7 -1 97 512.327 4

Analogs

34663497
34663497

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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) 4.39 8.85 -13.34 3 7 0 95 513.335 4
Mid Mid (pH 6-8) 4.39 9.55 -41.97 4 7 1 97 514.343 4

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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) 1.86 4.73 -55.01 5 10 1 142 426.501 5

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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) -0.08 0.54 -59.46 6 10 1 153 358.382 6

Analogs

13493833
13493833
13673696
13673696
36758328
36758328

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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) 1.95 8.37 -42.56 4 6 1 82 399.49 7

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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) 2.32 10.34 -16.94 2 10 0 107 437.504 4
Lo Low (pH 4.5-6) 2.32 10.8 -43.63 3 10 1 108 438.512 4

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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) 3.33 15.41 -8.94 2 8 0 96 453.348 4
Lo Low (pH 4.5-6) 3.33 15.47 -42.42 3 8 1 97 454.356 4
Lo Low (pH 4.5-6) 3.33 15.87 -34.49 3 8 1 97 454.356 4

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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) -0.06 4.46 -65.01 5 5 1 85 281.339 3
Hi High (pH 8-9.5) -0.06 4.17 -14.03 4 5 0 84 280.331 3

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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) 2.97 14.9 -86.78 5 8 2 97 390.495 5
Hi High (pH 8-9.5) 2.96 13.18 -8.44 3 8 0 91 388.479 5
Hi High (pH 8-9.5) 2.97 13.64 -36.69 4 8 1 92 389.487 5