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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41544348
41544348
41544406
41544406
41544409
41544409
20149675
20149675

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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) 2.42 10.54 -68.08 1 6 0 78 425.554 6
Lo Low (pH 4.5-6) 2.42 9.79 -49.2 2 6 1 75 426.562 6

Analogs

41544406
41544406
41544409
41544409
41544345
41544345
20149675
20149675

Draw Identity 99% 90% 80% 70%

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) 2.42 10.06 -64.37 1 6 0 78 425.554 6
Lo Low (pH 4.5-6) 2.42 9.31 -44.93 2 6 1 75 426.562 6

Analogs

41544354
41544354
41544126
41544126
41544129
41544129
20149927
20149927

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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 10.59 -66.94 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.54 9.84 -48.97 2 6 1 75 444.552 6

Analogs

41544351
41544351
20149927
20149927

Draw Identity 99% 90% 80% 70%

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 9.98 -66.27 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.54 9.08 -44.1 2 6 1 75 444.552 6

Analogs

41544360
41544360
41544131
41544131
41544134
41544134
6812778
6812778

Draw Identity 99% 90% 80% 70%

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) 2.56 10.62 -66.28 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.56 9.87 -50.89 2 6 1 75 444.552 6

Analogs

41544131
41544131
41544134
41544134
41544357
41544357

Draw Identity 99% 90% 80% 70%

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) 2.56 10.12 -63.17 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.56 9.36 -47.35 2 6 1 75 444.552 6

Analogs

41544367
41544367
4427898
4427898

Draw Identity 99% 90% 80% 70%

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) 2.59 10.61 -68.07 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.59 9.86 -52.5 2 6 1 75 444.552 6

Analogs

4427898
4427898

Draw Identity 99% 90% 80% 70%

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) 2.59 10.13 -63.69 1 6 0 78 443.544 6
Lo Low (pH 4.5-6) 2.59 9.37 -47.71 2 6 1 75 444.552 6

Analogs

41544373
41544373
41544383
41544383
41544386
41544386
4312092
4312092

Draw Identity 99% 90% 80% 70%

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) 3.08 11.06 -65.98 1 6 0 78 459.999 6
Lo Low (pH 4.5-6) 3.08 10.3 -50.19 2 6 1 75 461.007 6

Analogs

41544383
41544383
41544386
41544386
4312092
4312092

Draw Identity 99% 90% 80% 70%

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) 3.08 10.57 -62.75 1 6 0 78 459.999 6
Lo Low (pH 4.5-6) 3.08 9.82 -46.66 2 6 1 75 461.007 6

Analogs

41544380
41544380
41544149
41544149
41544152
41544152
20132589
20132589

Draw Identity 99% 90% 80% 70%

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) 3.10 11.07 -67.32 1 6 0 78 459.999 6
Lo Low (pH 4.5-6) 3.10 10.31 -51.64 2 6 1 75 461.007 6

Analogs

41544377
41544377
20132589
20132589

Draw Identity 99% 90% 80% 70%

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) 3.10 10.56 -63.19 1 6 0 78 459.999 6
Lo Low (pH 4.5-6) 3.10 9.81 -46.98 2 6 1 75 461.007 6

Analogs

41544386
41544386
33813248
33813248
33813249
33813249
33813263
33813263

Draw Identity 99% 90% 80% 70%

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) 3.71 11.51 -65.64 1 6 0 78 494.444 6
Lo Low (pH 4.5-6) 3.71 10.76 -52.59 2 6 1 75 495.452 6

Analogs

33813248
33813248
33813249
33813249
33813263
33813263

Draw Identity 99% 90% 80% 70%

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) 3.71 11.02 -61.95 1 6 0 78 494.444 6
Lo Low (pH 4.5-6) 3.71 10.26 -48.66 2 6 1 75 495.452 6

Analogs

41544392
41544392
9186445
9186445

Draw Identity 99% 90% 80% 70%

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) 2.36 11.14 -66.83 1 9 0 124 470.551 7
Lo Low (pH 4.5-6) 2.36 10.39 -56.06 2 9 1 121 471.559 7

Analogs

40098774
40098774
40098776
40098776
40124976
40124976
40124977
40124977
9008205
9008205

Draw Identity 99% 90% 80% 70%

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) 2.36 10.76 -64.78 1 9 0 124 470.551 7
Lo Low (pH 4.5-6) 2.36 10.01 -54.1 2 9 1 121 471.559 7

Analogs

41544397
41544397
9042783
9042783

Draw Identity 99% 90% 80% 70%

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) 3.21 11.05 -65.95 1 6 0 78 504.45 6
Lo Low (pH 4.5-6) 3.21 10.3 -50.03 2 6 1 75 505.458 6

Analogs

9042783
9042783

Draw Identity 99% 90% 80% 70%

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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) 3.21 10.67 -62.62 1 6 0 78 504.45 6
Lo Low (pH 4.5-6) 3.21 9.92 -46.66 2 6 1 75 505.458 6

Analogs

41544403
41544403
40098948
40098948
40098950
40098950
40124980
40124980
40124981
40124981

Draw Identity 99% 90% 80% 70%

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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 11.26 -69.99 1 9 0 124 470.551 7
Lo Low (pH 4.5-6) 2.38 10.51 -59.51 2 9 1 121 471.559 7

Analogs

40098948
40098948
40098950
40098950
40125080
40125080
40125081
40125081
8817610
8817610

Draw Identity 99% 90% 80% 70%

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) 2.38 10.77 -65.27 1 9 0 124 470.551 7
Lo Low (pH 4.5-6) 2.38 10.02 -54.44 2 9 1 121 471.559 7

Analogs

41544409
41544409
41544412
41544412
41544415
41544415
41544418
41544418
41544421
41544421

Draw Identity 99% 90% 80% 70%

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) 2.87 10.7 -64.49 1 6 0 78 439.581 6
Lo Low (pH 4.5-6) 2.87 9.95 -44.59 2 6 1 75 440.589 6

Analogs

41544412
41544412
41544415
41544415
41544418
41544418
41544421
41544421
41544345
41544345

Draw Identity 99% 90% 80% 70%

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) 2.87 11.04 -69.43 1 6 0 78 439.581 6
Lo Low (pH 4.5-6) 2.87 10.29 -49.85 2 6 1 75 440.589 6

Analogs

41544415
41544415
41544418
41544418
41544421
41544421
41544406
41544406
41544409
41544409

Draw Identity 99% 90% 80% 70%

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) 3.93 12.48 -68.06 1 6 0 78 467.635 7
Lo Low (pH 4.5-6) 3.93 11.72 -49.22 2 6 1 75 468.643 7

Analogs

41544418
41544418
41544421
41544421
9046623
9046623

Draw Identity 99% 90% 80% 70%

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) 3.93 11.99 -64.35 1 6 0 78 467.635 7
Lo Low (pH 4.5-6) 3.93 11.24 -45.16 2 6 1 75 468.643 7

Analogs

41544421
41544421
41544406
41544406
41544409
41544409
41544412
41544412

Draw Identity 99% 90% 80% 70%

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) 4.13 12.87 -68.1 1 6 0 78 481.662 7
Lo Low (pH 4.5-6) 4.13 12.12 -49.26 2 6 1 75 482.67 7

Analogs

41544406
41544406
41544409
41544409
41544412
41544412

Draw Identity 99% 90% 80% 70%

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) 4.13 12.38 -64.46 1 6 0 78 481.662 7
Lo Low (pH 4.5-6) 4.13 11.63 -45.36 2 6 1 75 482.67 7

Analogs

41544427
41544427
41544196
41544196
41544199
41544199
9271385
9271385

Draw Identity 99% 90% 80% 70%

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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) 2.59 11.18 -71.55 1 8 0 104 483.59 8
Lo Low (pH 4.5-6) 2.59 10.43 -56.49 2 8 1 101 484.598 8

Analogs

41544196
41544196
41544199
41544199
41544424
41544424

Draw Identity 99% 90% 80% 70%

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) 2.59 10.69 -66.38 1 8 0 104 483.59 8
Lo Low (pH 4.5-6) 2.59 9.94 -50.89 2 8 1 101 484.598 8

Analogs

41544451
41544451
33812819
33812819
33813246
33813246
40098990
40098990

Draw Identity 99% 90% 80% 70%

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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 9.46 -75.29 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.43 8.57 -50.42 2 7 1 84 456.588 7

Analogs

33812819
33812819
33813246
33813246
40098990
40098990

Draw Identity 99% 90% 80% 70%

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) 2.43 9.53 -72.76 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.43 8.64 -47.42 2 7 1 84 456.588 7

Analogs

41544456
41544456
35567059
35567059
35567060
35567060
35567438
35567438

Draw Identity 99% 90% 80% 70%

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) 2.45 9.84 -67.68 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.45 9.09 -49.71 2 7 1 84 456.588 7

Analogs

41544453
41544453
35567059
35567059
35567060
35567060

Draw Identity 99% 90% 80% 70%

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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) 2.45 9.35 -64.33 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.45 8.6 -46.03 2 7 1 84 456.588 7

Analogs

41544462
41544462
41544465
41544465
41544468
41544468
41544471
41544471
41544474
41544474

Draw Identity 99% 90% 80% 70%

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) 2.83 10.25 -64.02 1 7 0 87 469.607 8
Lo Low (pH 4.5-6) 2.83 9.5 -45.46 2 7 1 84 470.615 8

Analogs

41544465
41544465
41544468
41544468
41544471
41544471
33812808
33812808
33812809
33812809

Draw Identity 99% 90% 80% 70%

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) 2.83 10.59 -67.95 1 7 0 87 469.607 8
Lo Low (pH 4.5-6) 2.83 9.84 -49.64 2 7 1 84 470.615 8

Analogs

41544468
41544468
33812808
33812808
33812809
33812809
41544238
41544238

Draw Identity 99% 90% 80% 70%

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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) 3.19 11.52 -67.31 1 7 0 87 483.634 8
Lo Low (pH 4.5-6) 3.19 10.71 -49.56 2 7 1 84 484.642 8

Analogs

41544238
41544238
41544241
41544241
41544459
41544459

Draw Identity 99% 90% 80% 70%

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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) 3.19 10.9 -64.03 1 7 0 87 483.634 8
Lo Low (pH 4.5-6) 3.19 10.18 -45.36 2 7 1 84 484.642 8

Analogs

41544474
41544474
33812811
33812811
33813240
33813240
33813241
33813241

Draw Identity 99% 90% 80% 70%

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) 3.10 11.35 -67.34 1 7 0 87 481.618 9
Lo Low (pH 4.5-6) 3.10 10.6 -49.67 2 7 1 84 482.626 9

Analogs

33812811
33812811
33813240
33813240
33813241
33813241

Draw Identity 99% 90% 80% 70%

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) 3.10 10.87 -64.27 1 7 0 87 481.618 9
Lo Low (pH 4.5-6) 3.10 10.11 -46.11 2 7 1 84 482.626 9

Analogs

41544480
41544480
33812812
33812812
33812813
33812813
33813150
33813150

Draw Identity 99% 90% 80% 70%

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) 3.33 11.05 -63.78 1 7 0 87 483.634 9
Lo Low (pH 4.5-6) 3.33 10.3 -45.37 2 7 1 84 484.642 9

Analogs

33812812
33812812
33812813
33812813
33813150
33813150

Draw Identity 99% 90% 80% 70%

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) 3.33 11.4 -67.71 1 7 0 87 483.634 9
Lo Low (pH 4.5-6) 3.33 10.65 -49.52 2 7 1 84 484.642 9

Analogs

41544486
41544486
35567015
35567015
35567016
35567016
35567416
35567416

Draw Identity 99% 90% 80% 70%

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) 2.48 9.84 -69.61 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.48 9.09 -51.58 2 7 1 84 456.588 7

Analogs

41544483
41544483
35567015
35567015
35567016
35567016

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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) 2.48 9.35 -64.87 1 7 0 87 455.58 7
Lo Low (pH 4.5-6) 2.48 8.6 -46.4 2 7 1 84 456.588 7

Analogs

41544492
41544492
41544495
41544495
41544498
41544498
41544262
41544262
41544265
41544265

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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) 2.85 10.26 -64.84 1 7 0 87 469.607 8
Lo Low (pH 4.5-6) 2.85 9.51 -46.05 2 7 1 84 470.615 8

Analogs

41544495
41544495
41544498
41544498
41544489
41544489
20133392
20133392

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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) 2.85 10.6 -70.95 1 7 0 87 469.607 8
Lo Low (pH 4.5-6) 2.85 9.85 -52.33 2 7 1 84 470.615 8

Analogs

41544498
41544498
41544268
41544268
41544271
41544271
41544489
41544489

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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) 3.22 11.47 -68.38 1 7 0 87 483.634 8
Lo Low (pH 4.5-6) 3.22 10.72 -51.01 2 7 1 84 484.642 8

Analogs

41544268
41544268
41544271
41544271
41544489
41544489

Draw Identity 99% 90% 80% 70%

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) 3.22 10.93 -64.94 1 7 0 87 483.634 8
Lo Low (pH 4.5-6) 3.22 10.18 -46.45 2 7 1 84 484.642 8

Analogs

41544504
41544504
33812816
33812816
33812817
33812817
33813258
33813258

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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 11.06 -64.67 1 7 0 87 483.634 9
Lo Low (pH 4.5-6) 3.36 10.3 -45.92 2 7 1 84 484.642 9

Analogs

33812816
33812816
33812817
33812817
33813258
33813258

Draw Identity 99% 90% 80% 70%

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 11.39 -70.75 1 7 0 87 483.634 9
Lo Low (pH 4.5-6) 3.36 10.65 -52.13 2 7 1 84 484.642 9

Analogs

41544510
41544510
33812814
33812814
40098846
40098846
40098847
40098847
8983168
8983168

Draw Identity 99% 90% 80% 70%

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) 3.12 11.35 -69.66 1 7 0 87 481.618 9
Lo Low (pH 4.5-6) 3.12 10.6 -51.79 2 7 1 84 482.626 9

Analogs

33812814
33812814
8983168
8983168

Draw Identity 99% 90% 80% 70%

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) 3.12 10.86 -64.66 1 7 0 87 481.618 9
Lo Low (pH 4.5-6) 3.12 10.1 -46.51 2 7 1 84 482.626 9

Parameters Provided:

ring.id = 546708
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 = 546708 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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