Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_6sesakc2b6d79ovpv7e1g4vd56, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-methyl-2-furyl)-methylsulfonyl-BLAH (5-methyl-2-furyl)-methylsulfony…

    Find On: PubMed — Wikipedia — Google

    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) 2.76 -4.37 -14.55 0 7 0 75 401.488 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-methyl-2-furyl)-methylsulfonyl-BLAH (5-methyl-2-furyl)-methylsulfony…

    Find On: PubMed — Wikipedia — Google

    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) 2.76 -3.95 -14.81 0 7 0 75 401.488 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-ethyl-phenyl-BLAH bromo-ethyl-phenyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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 -0.94 -5.94 0 3 0 24 357.251 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-ethyl-phenyl-BLAH bromo-ethyl-phenyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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 -1.07 -5.83 0 3 0 24 357.251 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: chloro-ethyl-(2-furyl)-methyl-BLAH chloro-ethyl-(2-furyl)-methyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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) 4.64 0.46 -6.3 0 4 0 37 316.788 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: chloro-ethyl-(2-furyl)-methyl-BLAH chloro-ethyl-(2-furyl)-methyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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) 4.64 0.52 -6.43 0 4 0 37 316.788 2 ↓

    Analogs

    5915133
    5915133
    5915141
    5915141

    Draw Identity 99% 90% 80% 70%

    Popular Name: methoxy-methyl-phenyl-BLAH methoxy-methyl-phenyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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) 3.59 0.04 -10.48 0 4 0 34 294.354 2 ↓

    Analogs

    5915133
    5915133
    5915141
    5915141

    Draw Identity 99% 90% 80% 70%

    Popular Name: methoxy-methyl-phenyl-BLAH methoxy-methyl-phenyl-BLAH

    Find On: PubMed — Wikipedia — Google

    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) 3.59 -0.05 -10.5 0 4 0 34 294.354 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-ethyl-(p-tolyl)BLAH bromo-ethyl-(p-tolyl)BLAH

    Find On: PubMed — Wikipedia — Google

    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) 5.52 -0.65 -5.78 0 3 0 24 371.278 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-ethyl-(p-tolyl)BLAH bromo-ethyl-(p-tolyl)BLAH

    Find On: PubMed — Wikipedia — Google

    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) 5.52 -0.75 -5.78 0 3 0 24 371.278 2 ↓

    Analogs

    8837694
    8837694
    9232900
    9232900
    9232904
    9232904
    12124518
    12124518
    12124526
    12124526

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-methyl-phenyl-BLAHone bromo-methyl-phenyl-BLAHone

    Find On: PubMed — Wikipedia — Google

    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) 5.27 -2.7 -12.22 1 5 0 53 460.331 1 ↓

    Analogs

    9232900
    9232900
    9232904
    9232904
    12124518
    12124518
    12124526
    12124526
    12124603
    12124603

    Draw Identity 99% 90% 80% 70%

    Popular Name: bromo-methyl-phenyl-BLAHone bromo-methyl-phenyl-BLAHone

    Find On: PubMed — Wikipedia — Google

    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) 5.27 -2.69 -15.23 1 5 0 53 460.331 1 ↓

    Analogs

    41663588
    41663588
    41663909
    41663909
    41663915
    41663915
    61966145
    61966145

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hydroxypropyl-(4-methoxyphenyl)-BLAHone 3-hydroxypropyl-(4-methoxyphenyl…

    Find On: PubMed — Wikipedia — Google

    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) 3.05 6.93 -47.25 2 6 1 73 368.409 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(2-thienylBLAHyl)phenyl]methanesulfonamide N-[3-(2-thienylBLAHyl)phenyl]met…

    Find On: PubMed — Wikipedia — Google

    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) 4.11 -5.35 -15.19 1 6 0 71 425.535 4 ↓
    Hi High (pH 8-9.5) 4.11 -4.78 -46.05 0 6 -1 73 424.527 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[3-(2-thienylBLAHyl)phenyl]methanesulfonamide N-[3-(2-thienylBLAHyl)phenyl]met…

    Find On: PubMed — Wikipedia — Google

    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) 4.11 -5.42 -15.88 1 6 0 71 425.535 4 ↓
    Hi High (pH 8-9.5) 4.11 -4.84 -47.31 0 6 -1 73 424.527 4 ↓

    Analogs

    41648682
    41648682

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-bromophenyl)methylene-(2-pyridylmethyl)BLAHone (2-bromophenyl)methylene-(2-pyri…

    Find On: PubMed — Wikipedia — Google

    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) 3.84 8.17 -9.9 0 5 0 56 449.304 3 ↓
    Lo Low (pH 4.5-6) 3.84 0.21 -133.04 2 5 2 58 451.32 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-methoxyphenyl)-(p-tolyl)BLAHone (2-methoxyphenyl)-(p-tolyl)BLAHone

    Find On: PubMed — Wikipedia — Google

    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) 5.31 -0.23 -13.01 0 5 0 51 399.446 3 ↓

    Analogs

    41669098
    41669098
    41669376
    41669376

    Draw Identity 99% 90% 80% 70%

    Popular Name: (4-methoxyphenyl)-methyl-(2-pyridylmethyl)BLAHone (4-methoxyphenyl)-methyl-(2-pyri…

    Find On: PubMed — Wikipedia — Google

    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) 3.66 10.45 -53.11 1 6 1 66 415.469 4 ↓
    Lo Low (pH 4.5-6) 3.66 1.4 -131.47 2 6 2 67 416.477 4 ↓

    Analogs

    8993129
    8993129

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-fluorophenyl)-(4-methoxyphenyl)-BLAHone (2-fluorophenyl)-(4-methoxypheny…

    Find On: PubMed — Wikipedia — Google

    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) 5.02 0.11 -13.52 0 5 0 51 403.409 3 ↓

    Analogs

    41587595
    41587595
    41649050
    41649050
    41649229
    41649229
    41650250
    41650250

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-pyridylmethyl-[(2,4,5-trimethoxyphenyl)methylene]BLAHone 3-pyridylmethyl-[(2,4,5-trimetho…

    Find On: PubMed — Wikipedia — Google

    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 6.34 -14.66 0 8 0 83 460.486 6 ↓
    Lo Low (pH 4.5-6) 2.64 1.63 -128.71 2 8 2 85 462.502 6 ↓

    Analogs

    41649629
    41649629

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5-methyl-2-furyl)methylene-(3-pyridylmethyl)BLAHone (5-methyl-2-furyl)methylene-(3-p…

    Find On: PubMed — Wikipedia — Google

    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) 2.49 6.94 -14 0 6 0 69 374.396 3 ↓
    Lo Low (pH 4.5-6) 2.49 1.63 -121.16 2 6 2 71 376.412 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

    Find On: PubMed — Wikipedia — Google

    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) 4.30 1 -16.99 0 6 0 68 399.83 4 ↓

    Analogs

    41649634
    41649634
    41656419
    41656419
    41656425
    41656425
    41656450
    41656450
    41656456
    41656456

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-furylmethylene-(4-pyridylmethyl)BLAHone 2-furylmethylene-(4-pyridylmethy…

    Find On: PubMed — Wikipedia — Google

    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) 2.21 6.45 -12.5 0 6 0 69 360.369 3 ↓
    Lo Low (pH 4.5-6) 2.21 1.86 -115.99 2 6 2 71 362.385 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: methyl methyl

    Find On: PubMed — Wikipedia — Google

    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) 4.39 1.66 -16.44 0 6 0 68 417.82 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-methoxyphenyl)-(4-methoxyphenyl)-BLAHone (2-methoxyphenyl)-(4-methoxyphen…

    Find On: PubMed — Wikipedia — Google

    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) 4.92 -0.55 -14.43 0 6 0 61 415.445 4 ↓

    Analogs

    8836192
    8836192
    12273709
    12273709

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,10bR)-2-(3,4-dimethoxyphenyl)-7-methoxy-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]b (5S,10bR)-2-(3,4-dimethoxyphenyl…

    Find On: PubMed — Wikipedia — Google

    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) 4.39 11 -17.6 0 9 0 98 461.474 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,10bS)-5-(4-allyloxyphenyl)-7,9-dichloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3] (5S,10bS)-5-(4-allyloxyphenyl)-7…

    Find On: PubMed — Wikipedia — Google

    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) 7.64 13.37 -8.77 0 4 0 34 485.798 5 ↓

    Analogs

    4148602
    4148602

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine 6-chloro-3-[2-(3,4-dimethoxyphen…

    Find On: PubMed — Wikipedia — Google

    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) 3.92 6.3 -13.66 0 5 0 44 384.863 5 ↓

    Analogs

    4123453
    4123453

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-(3-pyridylmethyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine 6-chloro-3-(3-pyridylmethyl)-2,4…

    Find On: PubMed — Wikipedia — Google

    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) 2.63 4.74 -11.89 0 4 0 38 311.772 2 ↓

    Analogs

    19863923
    19863923
    4148603
    4148603
    4148604
    4148604

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-[(1R)-1-phenylethyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine 6-chloro-3-[(1R)-1-phenylethyl]-…

    Find On: PubMed — Wikipedia — Google

    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) 4.42 7.56 -8.8 0 3 0 25 324.811 2 ↓

    Analogs

    4148603
    4148603
    4148604
    4148604
    19863918
    19863918

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-chloro-3-[(1S)-1-phenylethyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine 6-chloro-3-[(1S)-1-phenylethyl]-…

    Find On: PubMed — Wikipedia — Google

    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) 4.42 7.55 -8.62 0 3 0 25 324.811 2 ↓

    Analogs

    956821
    956821

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(benzyl-methyl-BLAHyl)ethanone 1-(benzyl-methyl-BLAHyl)ethanone

    Find On: PubMed — Wikipedia — Google

    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) 4.43 9.34 -11.89 0 4 0 43 371.436 3 ↓

    Analogs

    956823
    956823

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[methyl-(2-pyridylmethyl)BLAHyl]ethanone 1-[methyl-(2-pyridylmethyl)BLAHy…

    Find On: PubMed — Wikipedia — Google

    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) 3.26 7.49 -15.4 0 5 0 56 372.424 3 ↓

    Analogs

    4148607
    4148607

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[methyl-(3-pyridylmethyl)BLAHyl]ethanone 1-[methyl-(3-pyridylmethyl)BLAHy…

    Find On: PubMed — Wikipedia — Google

    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) 3.20 7.75 -14.76 0 5 0 56 372.424 3 ↓

    Analogs

    19863945
    19863945
    4162529
    4162529
    4162528
    4162528

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[methyl-[(1R)-1-phenylethyl]BLAHyl]ethanone 1-[methyl-[(1R)-1-phenylethyl]BL…

    Find On: PubMed — Wikipedia — Google

    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) 4.99 10.45 -12.63 0 4 0 43 385.463 3 ↓

    Analogs

    4162529
    4162529
    19863941
    19863941

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[methyl-[(1S)-1-phenylethyl]BLAHyl]ethanone 1-[methyl-[(1S)-1-phenylethyl]BL…

    Find On: PubMed — Wikipedia — Google

    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) 4.99 10.58 -11.2 0 4 0 43 385.463 3 ↓

    Analogs

    54387975
    54387975
    4263745
    4263745
    4279368
    4279368

    Draw Identity 99% 90% 80% 70%

    Popular Name: benzylBLAHdione benzylBLAHdione

    Find On: PubMed — Wikipedia — Google

    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) 4.66 8.88 -10.62 0 5 0 60 395.414 2 ↓

    Analogs

    4148608
    4148608

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-pyridylmethylBLAHdione 2-pyridylmethylBLAHdione

    Find On: PubMed — Wikipedia — Google

    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 7.09 -13.73 0 6 0 73 396.402 2 ↓
    Lo Low (pH 4.5-6) 3.49 7.48 -40.94 1 6 1 74 397.41 2 ↓

    Analogs

    4148609
    4148609

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-pyridylmethylBLAHdione 3-pyridylmethylBLAHdione

    Find On: PubMed — Wikipedia — Google

    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) 3.42 7.12 -13.14 0 6 0 73 396.402 2 ↓

    Analogs

    4171796
    4171796

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(methyl-phenethyl-BLAHyl)ethanone 1-(methyl-phenethyl-BLAHyl)ethanone

    Find On: PubMed — Wikipedia — Google

    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) 4.84 10.38 -12.23 0 4 0 43 385.463 4 ↓

    Analogs

    11990369
    11990369
    4424275
    4424275

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,10bS)-2-(2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-2-(2-furyl)-5-(4-nitro…

    Find On: PubMed — Wikipedia — Google

    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) 4.22 1.38 -9.04 0 7 0 84 361.357 3 ↓

    Analogs

    4424275
    4424275

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,10bR)-2-(2-furyl)-5-(4-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-2-(2-furyl)-5-(4-nitro…

    Find On: PubMed — Wikipedia — Google

    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) 4.22 0.93 -10.58 0 7 0 84 361.357 3 ↓

    Analogs

    11990372
    11990372
    8717647
    8717647
    8717648
    8717648

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,10bS)-5'-fluoro-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine- (5S,10bS)-5'-fluoro-7-methoxy-2-…

    Find On: PubMed — Wikipedia — Google

    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) 4.07 -1.11 -21.47 1 7 0 72 445.45 3 ↓

    Analogs

    11990371
    11990371
    8717647
    8717647

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5S,10bR)-5'-fluoro-7-methoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine- (5S,10bR)-5'-fluoro-7-methoxy-2-…

    Find On: PubMed — Wikipedia — Google

    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) 4.07 -1.06 -18.67 1 7 0 72 445.45 3 ↓

    Analogs

    11995068
    11995068
    25781671
    25781671
    25781674
    25781674
    4284097
    4284097
    4284098
    4284098

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,10bS)-5-(2,4-dichlorophenyl)-2-(2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bS)-5-(2,4-dichlorophenyl)…

    Find On: PubMed — Wikipedia — Google

    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) 5.54 1.4 -6.55 0 4 0 38 385.25 2 ↓

    Analogs

    4284097
    4284097
    4284098
    4284098

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,10bR)-5-(2,4-dichlorophenyl)-2-(2-furyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (5R,10bR)-5-(2,4-dichlorophenyl)…

    Find On: PubMed — Wikipedia — Google

    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) 5.54 0.09 -7.13 0 4 0 38 385.25 2 ↓

    Analogs

    1235167
    1235167
    1265002
    1265002

    Draw Identity 99% 90% 80% 70%

    Popular Name: (5R,10bR)-1'-benzyl-2-(2-furyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-indoline]-2'- (5R,10bR)-1'-benzyl-2-(2-furyl)s…

    Find On: PubMed — Wikipedia — Google

    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) 4.96 0.37 -19.84 0 6 0 58 447.494 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 12-chloro-3-[2-(4-fluorophenyl)ethyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one 12-chloro-3-[2-(4-fluorophenyl)e…

    Find On: PubMed — Wikipedia — Google

    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) 5.31 10.65 -11.47 0 4 0 43 413.876 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2-chlorophenyl)methylBLAHone (2-chlorophenyl)methylBLAHone

    Find On: PubMed — Wikipedia — Google

    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) 4.00 8.82 -15.94 0 4 0 43 367.832 2 ↓

    Analogs

    20934022
    20934022
    41663469
    41663469
    41663516
    41663516
    41663696
    41663696
    41663958
    41663958

    Draw Identity 99% 90% 80% 70%


    Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

    Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

    Popular Name:

    Find On: PubMed — Wikipedia — Google

    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) 5.38 10.43 -13.1 0 4 0 43 403.865 3 ↓

    Parameters Provided:

    ring.id = 1407
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 = 1407 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=1407&filter.purchasability=annotated

    Embed Link to Results

  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245