• Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • 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

    5778307
    5778307

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-nitro-4-(3-thienyl)-8-(3-thienylmethylene)-4,5,6,7-tetrahydrochromen-2-amine 3-nitro-4-(3-thienyl)-8-(3-thien…

    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) 4.24 -1.16 -9.92 2 5 0 81 372.471 3 ↓

    Analogs

    5778302
    5778302

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-nitro-4-(3-thienyl)-8-(3-thienylmethylene)-4,5,6,7-tetrahydrochromen-2-amine 3-nitro-4-(3-thienyl)-8-(3-thien…

    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) 4.24 -1.43 -7.73 2 5 0 81 372.471 3 ↓

    Analogs

    10617398
    10617398
    10617403
    10617403

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1,3-dimethyl-2,6-dioxo-pyrimidin-4-yl)methyl (1,3-dimethyl-2,6-dioxo-pyrimidi…

    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) 3.71 12.53 -17.39 0 8 0 96 457.486 5 ↓

    Analogs

    28876559
    28876559

    Draw Identity 99% 90% 80% 70%

    Popular Name: (3S,5S,10S,13R,14R,17R)-17-[(E,1R)-6-hydroxy-1,5-dimethyl-hex-4-enyl]-4,4,10,13,14-pentamethyl-2,3,5 (3S,5S,10S,13R,14R,17R)-17-[(E,1…

    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) 7.35 10.71 -4.17 2 2 0 40 440.712 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,13R,14S)-13-methyl-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one (8S,13R,14S)-13-methyl-2,6,7,8,1…

    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) 3.55 10.07 -6.7 0 1 0 17 254.373 0 ↓

    Analogs

    4097356
    4097356

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,9R,10R,13R,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyc (8S,9R,10R,13R,14S,17R)-17-acety…

    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) 3.39 8.26 -9.56 1 3 0 54 342.479 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1α,2α-Methylene-3,20-dioxo-pregna-4,6-dien-17α-acetoxy 1α,2α-Methylene-3,20-dioxo-pre…

    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) 3.62 11.88 -16.42 0 4 0 60 382.5 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (1alpha)-17-(Acetyloxy)-6-chloro-1-(chloromethyl)pregna-4,6-diene-3,20-dione (1alpha)-17-(Acetyloxy)-6-chloro…

    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) 4.58 12.39 -18.29 0 4 0 60 453.406 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-Dehydronandrolone acetate 6-Dehydronandrolone acetate

    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 10.98 -12.01 0 3 0 43 314.425 2 ↓

    Analogs

    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) 3.72 8.01 -10.03 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 7.85 -47.77 3 5 1 102 344.442 2 ↓

    Analogs

    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) 3.72 8.44 -8.41 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 8.26 -48.53 3 5 1 102 344.442 2 ↓

    Analogs

    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) 3.72 8.44 -8.42 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 8.28 -48.58 3 5 1 102 344.442 2 ↓

    Analogs

    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) 3.72 8.05 -10.11 2 5 0 101 343.434 2 ↓
    Lo Low (pH 4.5-6) 3.72 7.88 -47.91 3 5 1 102 344.442 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-8-(4-butoxy-3-methoxy-phenyl)-2-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8S,8aS)-6-amino-8-(4-butoxy-3-m…

    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) 4.12 8.23 -13.36 2 7 0 119 445.567 7 ↓
    Lo Low (pH 4.5-6) 4.12 8.09 -51.49 3 7 1 121 446.575 7 ↓

    Analogs

    19851615
    19851615
    19851618
    19851618

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-6-amino-8-(4-butoxy-3-methoxy-phenyl)-2-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8R,8aS)-6-amino-8-(4-butoxy-3-m…

    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) 4.12 8.57 -10.53 2 7 0 119 445.567 7 ↓
    Lo Low (pH 4.5-6) 4.12 8.39 -53.29 3 7 1 121 446.575 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aR)-6-amino-8-(4-butoxy-3-methoxy-phenyl)-2-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8S,8aR)-6-amino-8-(4-butoxy-3-m…

    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) 4.12 8.32 -10.37 2 7 0 119 445.567 7 ↓
    Lo Low (pH 4.5-6) 4.12 8.14 -53.04 3 7 1 121 446.575 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-8-(4-butoxy-3-methoxy-phenyl)-2-isopropyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8R,8aR)-6-amino-8-(4-butoxy-3-m…

    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) 4.12 7.97 -13.39 2 7 0 119 445.567 7 ↓
    Lo Low (pH 4.5-6) 4.12 7.83 -51.46 3 7 1 121 446.575 7 ↓

    Analogs

    8926176
    8926176
    16034150
    16034150

    Draw Identity 99% 90% 80% 70%

    Popular Name: amino-(2-bromophenyl)-methyl-BLAHtricarbonitrile amino-(2-bromophenyl)-methyl-BLA…

    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) 3.03 5.08 -6.99 2 5 0 101 420.314 1 ↓
    Lo Low (pH 4.5-6) 3.03 4.89 -48.88 3 5 1 102 421.322 1 ↓
    Lo Low (pH 4.5-6) 3.03 7.65 -38.26 3 5 1 102 421.322 1 ↓

    Analogs

    8926341
    8926341

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-5'-bromo-2'-oxo-2-propyl-spiro[3,8a-dihydro-1H-isoquinoline-8,3'-indoline]-5,7,7-tr (8R,8aR)-6-amino-5'-bromo-2'-oxo…

    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) 2.62 4.83 -8.6 3 7 0 130 463.339 2 ↓

    Analogs

    44616
    44616

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-8-(4-chlorophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (8R,8aR)-6-amino-8-(4-chlorophen…

    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) 3.04 5.71 -9.95 2 5 0 101 349.825 1 ↓
    Lo Low (pH 4.5-6) 3.04 5.51 -46.37 3 5 1 102 350.833 1 ↓

    Analogs

    4730480
    4730480
    13513002
    13513002
    13513005
    13513005

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-8-(2-bromophenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (8S,8aS)-6-amino-8-(2-bromopheny…

    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) 2.65 6.06 -6.34 2 5 0 101 394.276 1 ↓
    Lo Low (pH 4.5-6) 2.65 5.87 -42.59 3 5 1 102 395.284 1 ↓

    Analogs

    8934193
    8934193
    15221762
    15221762
    33360335
    33360335

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aR)-6-amino-2-benzyl-8-(2,3-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitri (8S,8aR)-6-amino-2-benzyl-8-(2,3…

    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) 4.55 9.9 -7.78 2 5 0 101 460.368 3 ↓
    Lo Low (pH 4.5-6) 4.55 12.17 -47.83 3 5 1 102 461.376 3 ↓

    Analogs

    4730549
    4730549

    Draw Identity 99% 90% 80% 70%

    Popular Name: amino-(3-fluorophenyl)-methyl-BLAHtricarbonitrile amino-(3-fluorophenyl)-methyl-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) 2.88 4.84 -13.71 2 5 0 101 359.408 1 ↓
    Lo Low (pH 4.5-6) 2.88 4.66 -57.27 3 5 1 102 360.416 1 ↓
    Lo Low (pH 4.5-6) 2.88 7.4 -57.04 3 5 1 102 360.416 1 ↓

    Analogs

    35896895
    35896895
    1301511
    1301511
    4427012
    4427012

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-8-(3-bromophenyl)-2-propyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile 6-amino-8-(3-bromophenyl)-2-prop…

    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) 4.03 7.69 -7.59 2 5 0 101 422.33 3 ↓
    Lo Low (pH 4.5-6) 4.03 7.53 -46.92 3 5 1 102 423.338 3 ↓

    Analogs

    1301511
    1301511
    4427012
    4427012

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-8-(3-bromophenyl)-2-propyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile 6-amino-8-(3-bromophenyl)-2-prop…

    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) 4.03 7.38 -10.55 2 5 0 101 422.33 3 ↓
    Lo Low (pH 4.5-6) 4.03 7.17 -42.71 3 5 1 102 423.338 3 ↓

    Analogs

    5690491
    5690491
    4312498
    4312498

    Draw Identity 99% 90% 80% 70%

    Popular Name: 6-amino-2-propyl-8-[2-(trifluoromethyl)phenyl]-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile 6-amino-2-propyl-8-[2-(trifluoro…

    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) 3.62 7.73 -7.18 2 5 0 101 411.431 4 ↓
    Lo Low (pH 4.5-6) 3.62 7.53 -43.39 3 5 1 102 412.439 4 ↓

    Analogs

    35898219
    35898219
    4457880
    4457880

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aR)-6-amino-2-methyl-8-(3-thienyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonitrile (8S,8aR)-6-amino-2-methyl-8-(3-t…

    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) 1.48 4.34 -8.54 2 5 0 101 321.409 1 ↓
    Lo Low (pH 4.5-6) 1.48 6.77 -49.75 3 5 1 102 322.417 1 ↓

    Analogs

    19864719
    19864719
    34911981
    34911981
    34911984
    34911984

    Draw Identity 99% 90% 80% 70%

    Popular Name: 466-80-8; C06531; alpha-Erythroidine 466-80-8; C06531; alpha-Erythroi…

    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) 2.03 4.62 -9.76 0 4 0 39 273.332 1 ↓

    Analogs

    34911981
    34911981
    34911984
    34911984
    19864716
    19864716

    Draw Identity 99% 90% 80% 70%

    Popular Name: methoxyBLAHone methoxyBLAHone

    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) 2.03 4.16 -10.24 0 4 0 39 273.332 1 ↓

    Analogs

    33781328
    33781328
    660224
    660224
    19852137
    19852137
    19852143
    19852143

    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) 2.53 6.16 -12.2 2 7 0 127 373.416 3 ↓
    Lo Low (pH 4.5-6) 2.53 5.98 -53.8 3 7 1 129 374.424 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

    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) 2.72 8.04 -11.66 2 8 0 136 417.469 5 ↓
    Lo Low (pH 4.5-6) 2.72 7.88 -53.24 3 8 1 138 418.477 5 ↓

    Analogs

    4813380
    4813380

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[(8R,8aS)-6-amino-5,7,7-tricyano-2-methyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]-2-methoxy-phenox 2-[4-[(8R,8aS)-6-amino-5,7,7-tri…

    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) 0.74 2.65 -22.08 4 9 0 162 418.457 5 ↓
    Lo Low (pH 4.5-6) 0.74 2.48 -63.21 5 9 1 164 419.465 5 ↓

    Analogs

    4813380
    4813380

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[4-[(8R,8aR)-6-amino-5,7,7-tricyano-2-methyl-1,3,8,8a-tetrahydroisoquinolin-8-yl]-2-methoxy-phenox 2-[4-[(8R,8aR)-6-amino-5,7,7-tri…

    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) 0.74 2.35 -23.52 4 9 0 162 418.457 5 ↓
    Lo Low (pH 4.5-6) 0.74 2.17 -66.4 5 9 1 164 419.465 5 ↓

    Analogs

    19851767
    19851767
    19851769
    19851769

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-6-amino-8-(3-ethoxy-4-isopropoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8R,8aS)-6-amino-8-(3-ethoxy-4-i…

    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) 3.12 7.19 -10.94 2 7 0 119 417.513 5 ↓
    Lo Low (pH 4.5-6) 3.12 7.02 -53.4 3 7 1 121 418.521 5 ↓

    Analogs

    19851767
    19851767
    19851769
    19851769

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aR)-6-amino-8-(3-ethoxy-4-isopropoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8S,8aR)-6-amino-8-(3-ethoxy-4-i…

    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) 3.12 7.2 -10.67 2 7 0 119 417.513 5 ↓
    Lo Low (pH 4.5-6) 3.12 7.01 -53.31 3 7 1 121 418.521 5 ↓

    Analogs

    19851767
    19851767

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-8-(3-ethoxy-4-isopropoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tri (8R,8aR)-6-amino-8-(3-ethoxy-4-i…

    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) 3.12 6.88 -13.1 2 7 0 119 417.513 5 ↓
    Lo Low (pH 4.5-6) 3.12 6.71 -54.42 3 7 1 121 418.521 5 ↓

    Analogs

    4311770
    4311770

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-8-(2-methoxy-1-naphthyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricarbonit (8S,8aS)-6-amino-8-(2-methoxy-1-…

    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) 3.06 7.66 -8.16 2 6 0 110 395.466 2 ↓
    Lo Low (pH 4.5-6) 3.06 7.5 -44.99 3 6 1 111 396.474 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-2-acetyl-6-amino-8-(3-ethoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricar (8R,8aS)-2-acetyl-6-amino-8-(3-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) 2.63 8.82 -16.11 2 8 0 136 445.523 6 ↓
    Lo Low (pH 4.5-6) 2.63 8.65 -62.16 3 8 1 138 446.531 6 ↓

    Analogs

    658967
    658967
    1258093
    1258093

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aR)-6-amino-8-(4-isopropoxyphenyl)-2-methyl-2,3,8,8a-tetrahydro-5,7,7(1H)-isoquinolinetricarbonitrile (8S,8aR)-6-amino-8-(4-isopropoxy…

    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) 3.16 6.35 -8.56 2 6 0 110 373.46 3 ↓
    Lo Low (pH 4.5-6) 3.16 6.18 -50.11 3 6 1 111 374.468 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

    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) 3.73 8.75 -11.27 2 7 0 127 401.47 4 ↓
    Lo Low (pH 4.5-6) 3.73 8.58 -54.76 3 7 1 129 402.478 4 ↓

    Analogs

    33724458
    33724458
    19851880
    19851880

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8S,8aS)-6-amino-8-(4-fluorophen…

    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) 2.48 5.46 -12.36 2 5 0 107 320.327 1 ↓
    Lo Low (pH 4.5-6) 2.48 5.3 -53.36 3 5 1 108 321.335 1 ↓

    Analogs

    33724458
    33724458
    19851880
    19851880

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8R,8aR)-6-amino-8-(4-fluorophen…

    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) 2.48 5.46 -12.37 2 5 0 107 320.327 1 ↓
    Lo Low (pH 4.5-6) 2.48 5.3 -53.4 3 5 1 108 321.335 1 ↓

    Analogs

    33724458
    33724458
    19851880
    19851880

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-6-amino-8-(4-fluorophenyl)-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (8R,8aS)-6-amino-8-(4-fluorophen…

    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) 2.48 5.76 -9.58 2 5 0 107 320.327 1 ↓
    Lo Low (pH 4.5-6) 2.48 5.57 -53.02 3 5 1 108 321.335 1 ↓

    Analogs

    33724458
    33724458
    34953766
    34953766

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[3-[(8S,8aS)-6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl]phenoxy]acetamide 2-[3-[(8S,8aS)-6-amino-5,7,7-tri…

    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) 1.08 2.75 -20.14 4 8 0 159 375.388 4 ↓
    Lo Low (pH 4.5-6) 1.08 2.59 -62.57 5 8 1 161 376.396 4 ↓

    Analogs

    33724458
    33724458
    34953766
    34953766

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[3-[(8R,8aS)-6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl]phenoxy]acetamide 2-[3-[(8R,8aS)-6-amino-5,7,7-tri…

    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) 1.08 3.08 -20.23 4 8 0 159 375.388 4 ↓
    Lo Low (pH 4.5-6) 1.08 2.89 -59.79 5 8 1 161 376.396 4 ↓

    Analogs

    19851873
    19851873
    19851876
    19851876

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-8-(3-methoxy-4-propoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-trica (8S,8aS)-6-amino-8-(3-methoxy-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) 2.89 6.13 -13.18 2 7 0 119 403.486 5 ↓
    Lo Low (pH 4.5-6) 2.89 5.98 -54.2 3 7 1 121 404.494 5 ↓

    Analogs

    19851873
    19851873
    19851876
    19851876

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-6-amino-8-(3-methoxy-4-propoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-trica (8R,8aS)-6-amino-8-(3-methoxy-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) 2.89 6.45 -10.62 2 7 0 119 403.486 5 ↓
    Lo Low (pH 4.5-6) 2.89 6.27 -53.25 3 7 1 121 404.494 5 ↓

    Analogs

    19851873
    19851873
    19851915
    19851915

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aR)-6-amino-8-(3-methoxy-4-propoxy-phenyl)-2-methyl-1,3,8,8a-tetrahydroisoquinoline-5,7,7-trica (8R,8aR)-6-amino-8-(3-methoxy-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) 2.89 6.16 -13.2 2 7 0 119 403.486 5 ↓
    Lo Low (pH 4.5-6) 2.89 5.99 -54.29 3 7 1 121 404.494 5 ↓

    Analogs

    19851876
    19851876
    19851915
    19851915

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8S,8aS)-6-amino-2-ethyl-8-(3-methoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricar (8S,8aS)-6-amino-2-ethyl-8-(3-me…

    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 6.96 -13.06 2 7 0 119 417.513 6 ↓
    Lo Low (pH 4.5-6) 3.26 6.79 -53.95 3 7 1 121 418.521 6 ↓

    Analogs

    19851873
    19851873
    19851876
    19851876

    Draw Identity 99% 90% 80% 70%

    Popular Name: (8R,8aS)-6-amino-2-ethyl-8-(3-methoxy-4-propoxy-phenyl)-1,3,8,8a-tetrahydroisoquinoline-5,7,7-tricar (8R,8aS)-6-amino-2-ethyl-8-(3-me…

    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 7.28 -10.51 2 7 0 119 417.513 6 ↓
    Lo Low (pH 4.5-6) 3.26 7.1 -53.26 3 7 1 121 418.521 6 ↓

    Parameters Provided:

    ring.id = 465
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 = 465 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=465&filter.purchasability=annotated

    Embed Link to Results

  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245
  • Notice: Undefined index: field_name
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 244
  • Notice: Undefined index: synonym
    file: /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php
    line: 245