UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 0.10 1.91 -47.63 6 11 0 175 527.574 4
Hi High (pH 8-9.5) -0.63 -0.8 -18.9 6 11 0 171 527.574 4
Hi High (pH 8-9.5) 0.55 0.63 -131.39 4 11 -2 177 525.558 4

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

Draw Identity 99% 90% 80% 70%

Vendors

And 23 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) 3.25 7.07 -7.05 1 2 0 37 288.431 0
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0

Analogs

38735350
38735350
38735353
38735353

Draw Identity 99% 90% 80% 70%

Vendors

And 67 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) 2.58 7.61 -58.02 4 7 1 102 409.89 10
Hi High (pH 8-9.5) 1.83 6.31 -39.45 2 7 -1 106 407.874 9
Hi High (pH 8-9.5) 2.58 7.16 -13.89 3 7 0 100 408.882 10

Analogs

38735350
38735350
38735353
38735353

Draw Identity 99% 90% 80% 70%

Vendors

And 60 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) 2.58 7.61 -60.61 4 7 1 102 409.89 10
Hi High (pH 8-9.5) 2.58 7.17 -11.79 3 7 0 100 408.882 10
Hi High (pH 8-9.5) 1.83 6.31 -39.43 2 7 -1 106 407.874 9

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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 7 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

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) 1.88 7.64 -8.48 2 5 0 73 231.303 5
Ref Reference (pH 7) 1.88 9.38 -6.25 2 5 0 73 231.303 5
Ref Reference (pH 7) 1.88 9.4 -8.38 2 5 0 73 231.303 5

Analogs

33776615
33776615
33776616
33776616

Draw Identity 99% 90% 80% 70%

Vendors

And 35 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) 4.10 11.26 -18.9 1 9 0 120 418.446 10

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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 13 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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2
Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2
Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 2

Analogs

34319816
34319816

Draw Identity 99% 90% 80% 70%

Vendors

And 20 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) 3.19 9.32 -35.55 0 8 -1 117 359.358 6

Analogs

34319816
34319816
597260
597260

Draw Identity 99% 90% 80% 70%

Vendors

And 30 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) 3.94 10.4 -17.04 1 8 0 110 360.366 7

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 25 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) 1.92 6.74 -46.91 3 7 1 75 428.553 9
Mid Mid (pH 6-8) 1.92 4.54 -14.78 2 7 0 74 427.545 9
Mid Mid (pH 6-8) 1.92 6.89 -46.27 3 7 1 75 428.553 9

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 25 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) 1.92 6.81 -48.71 3 7 1 75 428.553 9
Mid Mid (pH 6-8) 1.92 6.92 -48.11 3 7 1 75 428.553 9
Mid Mid (pH 6-8) 1.92 4.61 -16.16 2 7 0 74 427.545 9

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 3 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) 3.07 9.54 -32.05 1 3 1 31 326.782 1
Mid Mid (pH 6-8) 3.07 9.07 -10.63 0 3 0 30 325.774 1
Mid Mid (pH 6-8) 3.07 10 -33.25 1 3 1 32 326.782 1

Analogs

4676424
4676424

Draw Identity 99% 90% 80% 70%

Vendors

And 41 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) 1.95 2.48 -24.9 1 7 0 86 383.376 7
Ref Reference (pH 7) 1.95 2.49 -24.17 1 7 0 86 383.376 7
Hi High (pH 8-9.5) 1.95 2.02 -54.17 0 7 -1 85 382.368 7

Analogs

4099200
4099200

Draw Identity 99% 90% 80% 70%

Vendors

And 37 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) 1.95 2.48 -16.82 1 7 0 86 383.376 7
Hi High (pH 8-9.5) 1.95 2.01 -55.16 0 7 -1 85 382.368 7
Hi High (pH 8-9.5) 1.95 2.01 -55.75 0 7 -1 85 382.368 7

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

Draw Identity 99% 90% 80% 70%

Vendors

And 19 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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3

Analogs

35572125
35572125
35643838
35643838

Draw Identity 99% 90% 80% 70%

Vendors

And 9 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) 2.31 6.39 -40.99 3 8 0 108 422.461 3
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 37 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) 0.82 0.22 -59.92 3 5 0 85 272.37 6
Hi High (pH 8-9.5) 0.82 -1.07 -41.57 2 5 -1 80 271.362 6
Lo Low (pH 4.5-6) 0.82 0.05 -49.18 4 5 1 83 273.378 6

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 31 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
Hi High (pH 8-9.5) 0.82 -0.91 -41.79 2 5 -1 80 271.362 6

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 42 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) 5.94 8.77 -7.56 1 3 0 38 359.665 3
Ref Reference (pH 7) 5.94 8.77 -7.17 1 3 0 38 359.665 3

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
Lo Low (pH 4.5-6) 4.12 9.72 -41.19 3 9 0 134 446.511 8
Lo Low (pH 4.5-6) 4.12 9.62 -36.92 3 9 0 134 446.511 8

Analogs

33974796
33974796
33974797
33974797
11616768
11616768

Draw Identity 99% 90% 80% 70%

Vendors

And 17 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) 3.72 12.61 -44.8 1 6 1 58 427.594 6
Ref Reference (pH 7) 3.72 12.54 -44.39 1 6 1 58 427.594 6
Mid Mid (pH 6-8) 3.72 10.4 -12.5 0 6 0 57 426.586 6

Analogs

4096945
4096945
4096947
4096947
6484599
6484599

Draw Identity 99% 90% 80% 70%

Vendors

And 47 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) 0.71 -3.79 -12.73 5 7 0 127 304.254 1
Ref Reference (pH 7) 0.71 -4.14 -13.36 5 7 0 127 304.254 1
Hi High (pH 8-9.5) 0.71 -3.14 -52.96 4 7 -1 130 303.246 1

Analogs

1438
1438

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) -0.47 10.33 -39.34 2 3 1 43 337.487 6

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 23 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

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 29 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) 1.91 7.64 -36.73 3 9 1 108 384.416 4
Hi High (pH 8-9.5) 1.91 7.26 -15.54 2 9 0 107 383.408 4

Analogs

598034
598034

Draw Identity 99% 90% 80% 70%

Vendors

And 28 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) 1.31 7.8 -42.42 3 9 1 104 388.448 4
Hi High (pH 8-9.5) 1.31 7.48 -18.61 2 9 0 103 387.44 4

Analogs

1271441
1271441

Draw Identity 99% 90% 80% 70%

Vendors

And 28 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) 1.31 7.78 -39.71 3 9 1 104 388.448 4
Hi High (pH 8-9.5) 1.31 7.48 -19.52 2 9 0 103 387.44 4

Analogs

1802
1802

Draw Identity 99% 90% 80% 70%

Vendors

And 24 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 8.22 -42.09 0 8 -1 117 345.331 5
Ref Reference (pH 7) 2.32 7.84 -40.28 0 8 -1 117 345.331 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 3 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) 3.89 8.28 -39.17 2 2 1 25 288.798 1
Hi High (pH 8-9.5) 3.89 9.05 -61.19 1 2 0 27 287.79 1
Hi High (pH 8-9.5) 3.89 8.63 -45.42 0 2 -1 26 286.782 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) 4.24 8.91 -53.21 2 3 1 38 345.466 1
Mid Mid (pH 6-8) 4.24 9.29 -91.65 3 3 2 39 346.474 1

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 25 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) 3.94 6.12 -47.64 5 5 1 87 416.582 16
Hi High (pH 8-9.5) 3.94 4.71 -9.45 4 5 0 82 415.574 16

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 29 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) 3.94 6.19 -46.77 5 5 1 87 416.582 16
Hi High (pH 8-9.5) 3.94 4.83 -9.23 4 5 0 82 415.574 16

Analogs

33748262
33748262

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) 4.12 6.13 -47.35 4 5 1 70 415.513 2

Analogs

5820938
5820938

Draw Identity 99% 90% 80% 70%

Vendors

And 22 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) 3.36 7.89 -49.67 2 5 -1 98 353.479 13
Lo Low (pH 4.5-6) 3.36 5.91 -10.15 3 5 0 95 354.487 13

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) 3.62 10.6 -44.27 1 4 1 25 335.353 2
Mid Mid (pH 6-8) 3.62 8.17 -8.23 0 4 0 24 334.345 2

Analogs

8830624
8830624
33884202
33884202
1909
1909

Draw Identity 99% 90% 80% 70%

Vendors

And 17 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) 3.97 11.27 -39.66 2 2 1 20 315.506 4
Hi High (pH 8-9.5) 3.97 9.08 -5.67 1 2 0 19 314.498 4

Analogs

Draw Identity 99% 90% 80% 70%

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) 3.49 5.33 -52.38 0 6 -1 96 369.422 5
Lo Low (pH 4.5-6) 3.31 7.06 -16.88 1 6 0 89 370.43 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 12 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) 3.34 10.41 -42.03 1 2 1 22 264.364 5

Analogs

38413756
38413756

Draw Identity 99% 90% 80% 70%

Vendors

And 43 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) 3.89 13.15 -49.4 3 8 1 87 494.623 7
Mid Mid (pH 6-8) 3.89 13.03 -52.36 3 8 1 87 494.623 7
Mid Mid (pH 6-8) 3.89 10.78 -14.7 2 8 0 86 493.615 7

Analogs

1536786
1536786

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) 1.45 7.83 -43.72 2 6 1 72 359.446 5
Mid Mid (pH 6-8) 1.45 6.47 -11.81 1 6 0 68 358.438 5

Analogs

1999423
1999423

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) 1.45 7.85 -43.46 2 6 1 72 359.446 5
Mid Mid (pH 6-8) 1.45 6.48 -12.63 1 6 0 68 358.438 5

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 8 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) 2.65 -1.89 -54.12 4 3 1 60 243.33 0
Mid Mid (pH 6-8) 3.11 -3.29 -50.81 4 3 1 60 243.33 0

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) 2.54 8.47 -84.45 5 4 2 70 310.854 7
Hi High (pH 8-9.5) 2.67 8.11 -8.6 3 4 0 65 308.838 8
Mid Mid (pH 6-8) 2.67 8.13 -38.57 4 4 1 66 309.846 8

Analogs

531272
531272

Draw Identity 99% 90% 80% 70%

Vendors

And 31 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) 5.00 10.53 -34.64 1 1 1 4 280.863 5

Analogs

4759
4759

Draw Identity 99% 90% 80% 70%

Vendors

And 31 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) 5.00 10.74 -33.26 1 1 1 4 280.863 5

Analogs

8551464
8551464
1529463
1529463
1530629
1530629

Draw Identity 99% 90% 80% 70%

Vendors

And 20 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) 0.84 6.27 -49.4 0 5 -1 84 349.428 2

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

And 36 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) 3.53 10 -42.36 2 2 1 29 311.836 0

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = nihcc
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'nihcc' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

Embed Link to Results