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

Analogs

41533760
41533760
41533835
41533835
41533839
41533839
41533843
41533843
41533847
41533847

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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) 1.70 10.07 -68.4 1 5 0 65 340.423 6
Lo Low (pH 4.5-6) 1.70 9.14 -45.15 2 5 1 62 341.431 6

Analogs

41533835
41533835
41533839
41533839
41533843
41533843
41533847
41533847
41533850
41533850

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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) 1.70 10.41 -71.54 1 5 0 65 340.423 6
Lo Low (pH 4.5-6) 1.70 9.48 -48.46 2 5 1 62 341.431 6

Analogs

41533768
41533768
41534368
41534368
41534372
41534372

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) 1.82 9.72 -64.76 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.82 8.8 -40.78 2 5 1 62 359.421 6

Analogs

41534368
41534368
41534372
41534372
41533764
41533764

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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) 1.82 10.02 -50.33 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.82 9.25 -41.28 2 5 1 62 359.421 6

Analogs

41533776
41533776
41534376
41534376
41534380
41534380

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) 1.84 10.14 -70.51 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.84 9.2 -47.78 2 5 1 62 359.421 6

Analogs

41534376
41534376
41534380
41534380
41533772
41533772

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) 1.84 10.48 -76.06 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.84 9.55 -53.37 2 5 1 62 359.421 6

Analogs

41533784
41533784
41534384
41534384
41534388
41534388

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) 1.87 10.13 -68.24 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.87 9.2 -48.28 2 5 1 62 359.421 6

Analogs

41534384
41534384
41534388
41534388
41533780
41533780

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) 1.87 10.59 -70.82 1 5 0 65 358.413 6
Lo Low (pH 4.5-6) 1.87 9.66 -51.33 2 5 1 62 359.421 6

Analogs

41533791
41533791
41534392
41534392
41534396
41534396

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) 2.36 10.59 -69.42 1 5 0 65 374.868 6
Lo Low (pH 4.5-6) 2.36 9.65 -46.98 2 5 1 62 375.876 6

Analogs

41534392
41534392
41534396
41534396
41533788
41533788

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 10.92 -67.42 1 5 0 65 374.868 6
Lo Low (pH 4.5-6) 2.36 9.99 -47.91 2 5 1 62 375.876 6

Analogs

41533799
41533799
41534400
41534400
41534404
41534404

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 10.6 -67.61 1 5 0 65 374.868 6
Lo Low (pH 4.5-6) 2.38 9.66 -47.54 2 5 1 62 375.876 6

Analogs

41534400
41534400
41534404
41534404
41533795
41533795

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 11.05 -70.09 1 5 0 65 374.868 6
Lo Low (pH 4.5-6) 2.38 10.11 -50.43 2 5 1 62 375.876 6

Analogs

41533807
41533807
41534408
41534408
41534412
41534412

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) 2.99 11.05 -68.78 1 5 0 65 409.313 6
Lo Low (pH 4.5-6) 2.99 10.1 -49.28 2 5 1 62 410.321 6

Analogs

41534408
41534408
41534412
41534412
41533803
41533803

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) 2.99 11.5 -72.54 1 5 0 65 409.313 6
Lo Low (pH 4.5-6) 2.99 10.56 -53.51 2 5 1 62 410.321 6

Analogs

41533815
41533815
41534416
41534416
41534420
41534420

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) 1.64 10.79 -67.58 1 8 0 111 385.42 7
Lo Low (pH 4.5-6) 1.64 9.85 -53.34 2 8 1 108 386.428 7

Analogs

41534416
41534416
41534420
41534420
41533811
41533811

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) 1.64 11.13 -66.86 1 8 0 111 385.42 7
Lo Low (pH 4.5-6) 1.64 10.2 -53.02 2 8 1 108 386.428 7

Analogs

41533823
41533823
41534424
41534424
41534427
41534427

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) 2.49 10.68 -69.24 1 5 0 65 419.319 6
Lo Low (pH 4.5-6) 2.49 9.75 -46.95 2 5 1 62 420.327 6

Analogs

41534424
41534424
41534427
41534427
41533819
41533819

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) 2.49 11.03 -67.16 1 5 0 65 419.319 6
Lo Low (pH 4.5-6) 2.49 10.1 -47.77 2 5 1 62 420.327 6

Analogs

41533831
41533831
41534430
41534430
41534434
41534434
6563622
6563622
6563625
6563625

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) 1.66 10.78 -70.36 1 8 0 111 385.42 7
Lo Low (pH 4.5-6) 1.66 9.85 -55.48 2 8 1 108 386.428 7

Analogs

41534430
41534430
41534434
41534434
6563622
6563622
6563625
6563625
41533827
41533827

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) 1.66 11.24 -73.49 1 8 0 111 385.42 7
Lo Low (pH 4.5-6) 1.66 10.3 -58.71 2 8 1 108 386.428 7

Analogs

41533839
41533839
41533843
41533843
41533847
41533847
41533850
41533850
41533854
41533854

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) 2.15 10.75 -68.18 1 5 0 65 354.45 6
Lo Low (pH 4.5-6) 2.15 9.81 -45.08 2 5 1 62 355.458 6

Analogs

41533843
41533843
41533847
41533847
41533850
41533850
41533854
41533854
41534438
41534438

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) 2.15 11.09 -71.5 1 5 0 65 354.45 6
Lo Low (pH 4.5-6) 2.15 10.16 -48.47 2 5 1 62 355.458 6

Analogs

41533847
41533847
41533850
41533850
41533854
41533854
41534438
41534438
41534442
41534442

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 11.99 -68.1 1 5 0 65 382.504 7
Lo Low (pH 4.5-6) 3.22 11.06 -45.43 2 5 1 62 383.512 7

Analogs

41533850
41533850
41533854
41533854
41534445
41534445
41534448
41534448
41534452
41534452

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) 3.22 12.34 -71.53 1 5 0 65 382.504 7
Lo Low (pH 4.5-6) 3.22 11.41 -48.59 2 5 1 62 383.512 7

Analogs

41533854
41533854
41534445
41534445
41534448
41534448
41534452
41534452
41533756
41533756

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) 3.41 12.4 -68.23 1 5 0 65 396.531 7
Lo Low (pH 4.5-6) 3.41 11.46 -45.66 2 5 1 62 397.539 7

Analogs

41534445
41534445
41534448
41534448
41534452
41534452
41533756
41533756
41533760
41533760

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) 3.41 12.74 -71.66 1 5 0 65 396.531 7
Lo Low (pH 4.5-6) 3.41 11.81 -48.68 2 5 1 62 397.539 7

Analogs

41533861
41533861
41534460
41534460
41534464
41534464

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) 1.87 10.72 -71.12 1 7 0 91 398.459 8
Lo Low (pH 4.5-6) 1.87 9.79 -51.94 2 7 1 88 399.467 8

Analogs

41534460
41534460
41534464
41534464
41533858
41533858

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) 1.87 11.06 -76.5 1 7 0 91 398.459 8
Lo Low (pH 4.5-6) 1.87 10.13 -57.17 2 7 1 88 399.467 8

Analogs

41533892
41533892
41534492
41534492
41534496
41534496
6419561
6419561
6419565
6419565

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) 1.71 9.69 -68.03 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.71 8.75 -42.99 2 6 1 71 371.457 7

Analogs

41534492
41534492
41534496
41534496
6419561
6419561
6419565
6419565
41533888
41533888

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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) 1.71 10.16 -73.69 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.71 9.24 -48.91 2 6 1 71 371.457 7

Analogs

41533900
41533900
41534500
41534500
41534504
41534504

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) 1.74 9.38 -66.86 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.74 8.44 -45.19 2 6 1 71 371.457 7

Analogs

41534500
41534500
41534504
41534504
41533896
41533896

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) 1.74 9.83 -68.19 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.74 8.89 -46.95 2 6 1 71 371.457 7

Analogs

41533908
41533908
41533920
41533920
41533924
41533924
41534508
41534508
41534512
41534512

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) 2.11 10.29 -66.49 1 6 0 74 384.476 8
Lo Low (pH 4.5-6) 2.11 9.36 -44.99 2 6 1 71 385.484 8

Analogs

41533920
41533920
41533924
41533924
41534508
41534508
41534512
41534512
41533904
41533904

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) 2.11 10.75 -67.8 1 6 0 74 384.476 8
Lo Low (pH 4.5-6) 2.11 9.81 -46.69 2 6 1 71 385.484 8

Analogs

41533916
41533916
41534516
41534516
41534520
41534520

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) 2.47 10.93 -66.61 1 6 0 74 398.503 8
Lo Low (pH 4.5-6) 2.47 9.98 -45.03 2 6 1 71 399.511 8

Analogs

41534516
41534516
41534520
41534520
41533912
41533912

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) 2.47 11.37 -67.47 1 6 0 74 398.503 8
Lo Low (pH 4.5-6) 2.47 10.44 -46.41 2 6 1 71 399.511 8

Analogs

41533924
41533924
41534524
41534524
41534528
41534528
41533904
41533904
41533908
41533908

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 10.88 -66.5 1 6 0 74 396.487 9
Lo Low (pH 4.5-6) 2.38 9.94 -45.27 2 6 1 71 397.495 9

Analogs

41534524
41534524
41534528
41534528
41533904
41533904
41533908
41533908
41533920
41533920

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 11.33 -67.74 1 6 0 74 396.487 9
Lo Low (pH 4.5-6) 2.38 10.4 -46.84 2 6 1 71 397.495 9

Analogs

41533931
41533931
41534533
41534533
41534538
41534538

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) 2.61 11.09 -66.29 1 6 0 74 398.503 9
Lo Low (pH 4.5-6) 2.61 10.16 -44.9 2 6 1 71 399.511 9

Analogs

41534533
41534533
41534538
41534538
41533928
41533928

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) 2.61 11.56 -67.56 1 6 0 74 398.503 9
Lo Low (pH 4.5-6) 2.61 10.61 -46.6 2 6 1 71 399.511 9

Analogs

41533939
41533939
41534543
41534543
41534547
41534547

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) 1.76 9.38 -68.98 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.76 8.44 -46.89 2 6 1 71 371.457 7

Analogs

41534543
41534543
41534547
41534547
41533935
41533935

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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) 1.76 9.71 -71.7 1 6 0 74 370.449 7
Lo Low (pH 4.5-6) 1.76 8.78 -50.19 2 6 1 71 371.457 7

Analogs

41533946
41533946
41534551
41534551
41534557
41534557

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) 2.13 10.3 -68.74 1 6 0 74 384.476 8
Lo Low (pH 4.5-6) 2.13 9.36 -46.75 2 6 1 71 385.484 8

Analogs

41534551
41534551
41534557
41534557
41533943
41533943

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) 2.13 10.64 -71.52 1 6 0 74 384.476 8
Lo Low (pH 4.5-6) 2.13 9.71 -50.11 2 6 1 71 385.484 8

Analogs

41533954
41533954
41534561
41534561
41534566
41534566

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) 2.50 10.93 -68.82 1 6 0 74 398.503 8
Lo Low (pH 4.5-6) 2.50 9.98 -47.28 2 6 1 71 399.511 8

Analogs

41534561
41534561
41534566
41534566
41533950
41533950

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) 2.50 11.24 -71.57 1 6 0 74 398.503 8
Lo Low (pH 4.5-6) 2.50 10.29 -51.48 2 6 1 71 399.511 8

Analogs

41533964
41533964
41534571
41534571
41534576
41534576

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) 2.64 11.09 -68.47 1 6 0 74 398.503 9
Lo Low (pH 4.5-6) 2.64 10.16 -46.57 2 6 1 71 399.511 9

Analogs

41534571
41534571
41534576
41534576
41533958
41533958

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) 2.64 11.44 -71.35 1 6 0 74 398.503 9
Lo Low (pH 4.5-6) 2.64 10.51 -50 2 6 1 71 399.511 9

Analogs

41533972
41533972
41534580
41534580
41534585
41534585

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) 2.40 10.89 -69.03 1 6 0 74 396.487 9
Lo Low (pH 4.5-6) 2.40 9.95 -47.15 2 6 1 71 397.495 9

Analogs

41534580
41534580
41534585
41534585
41533968
41533968

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) 2.40 11.22 -71.6 1 6 0 74 396.487 9
Lo Low (pH 4.5-6) 2.40 10.3 -50.38 2 6 1 71 397.495 9

Parameters Provided:

ring.id = 545241
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 = 545241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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