UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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) 2.13 1.88 -13.24 0 6 0 67 344.411 5

Analogs

12041175
12041175

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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) 4.06 -0.95 -45.66 2 4 1 46 372.558 4

Analogs

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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) 3.64 11.24 -44.54 1 6 1 50 457.664 10
Hi High (pH 8-9.5) 3.64 8.84 -12.61 0 6 0 49 456.656 10

Analogs

11979885
11979885
11979891
11979891
12021045
12021045
12021051
12021051

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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) 2.04 1.84 -16.58 0 8 0 85 463.534 5

Analogs

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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) 1.90 -0.47 -31.69 1 9 0 95 466.469 6

Analogs

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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) 3.37 -0.54 -33.96 1 6 1 56 412.554 7

Analogs

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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) 3.95 1.27 -60.47 2 8 1 91 497.019 11

Analogs

12157833
12157833
12157840
12157840
12247603
12247603
12247604
12247604

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 -1.7 -14.54 1 7 0 83 466.607 6
Lo Low (pH 4.5-6) 2.76 -1.59 -56.56 2 7 1 84 467.615 6

Analogs

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 -0.93 -21.84 1 7 0 81 473.501 5

Analogs

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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) 1.59 7.34 -25.72 1 8 0 79 434.544 7

Analogs

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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) 3.21 -0.68 -20.83 1 9 0 100 469.501 7

Analogs

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.21 8.16 -9.79 1 6 0 54 455.965 6

Analogs

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.24 11.52 -24.62 0 5 0 59 374.456 6

Analogs

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Vendors

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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) 3.24 11.51 -23.25 0 5 0 59 374.456 6

Analogs

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And 3 More

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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) 1.02 1.46 -44.05 4 3 1 49 260.155 6

Analogs

12099476
12099476

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.93 -0.68 -18.44 2 6 0 77 414.477 9

Analogs

12041286
12041286

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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) 1.89 0.89 -71.59 2 10 1 101 496.588 10

Analogs

12041677
12041677

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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) 3.38 -0.49 -46.04 2 6 1 61 425.597 7

Analogs

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Vendors

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.80 10.07 -24.51 1 7 0 76 464.639 7

Analogs

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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) 2.88 3.03 -20.87 0 7 0 76 452.599 9

Analogs

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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) 3.70 1.65 -52.3 2 7 1 72 462.618 8

Analogs

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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) 3.85 0 -17.83 1 8 0 91 469.545 6

Analogs

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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) 2.65 -0.58 -25.01 2 8 0 102 440.507 7

Analogs

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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) 1.51 -1.74 -19.15 1 8 0 89 447.539 6
Lo Low (pH 4.5-6) 1.51 -1.67 -57.95 2 8 1 91 448.547 6

Analogs

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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) 3.48 10.31 -16.39 0 5 0 43 386.496 9

Analogs

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-1
  • -1 ist_search.cgi?datatype=emol_id&SEARCH=SEARCH&li 20466931" title="Purchase1tle="Purchase MolPort-005-032-024 from Molport" class="ex19-emol-1"> 20469261
  • nc.docking.org/catalogs/amb

  • Activity ( 9261
  • 22148988Identity

    Ambinter

      Amb11133495

  • Activity (Go SEA)

    Physical Representations

    ass="h-acc"> H Acc H-bond acceptors 31.6 on coefficient"> 3.48 2947750" title="Cn1c(nnc1SCCOc2ccccc2)CN(C)Cc3ccccc3F"> 386.496
    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors Chg Net charge 2="catalog-a&structPSA ,Cits">(&N href=(zin) hresults/si)Oss="units">(Ų) MWT Molecular weight MWT "> SMILES Rotatable bonds DL
    Ref Reference (pH 7) DL -1.67 Reference (pH 7) 0 2= 5 43
    p://zinc11.ddt 215=173" 215=173 hellip;">dtellip;"d MOL2 215=140" 215=140 hellip;">dtellip;"d MOL2 2247603" 2247640 hellip;">dtellip;"d MOL2 2247403" 2247 < hellip;">dtellip;"d MOL2
    hcAmbin4 C4mbinter CC5CCCCload Fddinc llip;">dtellip;"d MOL2 ]B%28Sl%292-ihydrxy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-3abbr> -phenoxl%2"prptyy-]%29NC%28%3DO%29c3ccccc3F%29O
  • -phenoxl%2"prptyyetn> 4-pipe.class="catalog-ambint">

    6c 3?l"> ethox6c thiuoronyl%29m29 d=COcH-2e-29-1%2dio ]-met?l"> et) thiuoronyl%2)9 d=COcH-2e-2,%2dio ]-met?l"> et) thiuoronyl%2)9 d=COcH-2e-2,%2dio<"C(5R) [1ethyout Ambinter" cla)"%28%3DO%29Cn2cc%28cn2%29NC%28%3DO%29c3ccccc3F%29O&structure.similarity=0.70">70%

  • Amb11133102

  • 0988534
  • 0988534

  • Ambinter

      mb11133102 from Ambinter" ase Amb11133495 from Ambinter" class="external " id="55073419-ambint-1"> Amb11133495
  • Activity (Go SEA)

    Physical Representations

    ass="h-acc"> H Acc H-bond acceptors 466.60 386.496 61or 43 386.496 itle="Download Fddinc1s"2r O%29Cn2cc%2z 2247640ing.org/f"2=1n"exteal " " y-3abr> 229Cl
    Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors Chg Net charge )[C@@]2(get.pl(get.pl2)%29O )/ul> ( (zin) hresults/si)Oss="units">(Ų) MWT Molecul2.7 S DL coefficient"> 3.48 2947750" title="Cnl" title="Polar desolvation (kcal/m2.4lvat Ref Reference (pH 7) 8 3.48 -1.67 -57.95 2= 5 39 43
    • lass="tpsa">)[C@@]2(get.pl(get.pl2)%29O )/ul> ( (zin) hresults/si)OLowight"4.5-6491;²) Lo
    MWT Molecul2.7 S3weight DL 3.48 2947750" title="Cnl" title="Polar desolvation (kcal/m2.4lvat Reference (pH 7) 84le="Rotatabless="xlogp" title="Partition coefficient"> 3.48 467.6 -1.67 -57.95 2= 5
    mbint">

    (//zinc.br> version 2014-03-14" class="catalog-ambint">

    MWT Molecul2.7

    S Go SEA)

    Physical Representations

    466.60
    Type pH range xlogP
    Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) )/C=C/get.plgetS)N#8491(1(12title=[O-])C015-11-30" (zin) hresults/si)Oss="units">(Å So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila Oss="units">(Å So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila Oss="units">(&#zcharge1MWT Molecul3. Rotatable b77.7="rbonds"> hresults/si)OLowight"4.5-6491;²) Lo 3.5 efficient"> 3.48 294e="Molecular weight (g/mol)"> MWT Molecul3.20tle="Molecular weight (g/mol)"> t43909&f=s" ti="Partition tle="Download">DL 3.48 2947750" title="Cnl" title="Polar desolvation (kcal1an class="unit RB="Dowce (p-="rbonds"> Reference (pH 7) 8="rbondslts/si)O title="Rotatable bonds"> coefficient"> 3.48 359.814le="Rotatabless="xlogp" title="Partition ion (kcal/molts/si)O ti -1.67 -57.95 2= 6 MOL2
  • 386.496
  • -
  • 20469261
  • 635 > 617444624&f Flexibase<4561713l" title=ib 2247 < hellip;">dtellip;"d> 6/a> D111OC> 128
  • 4l45617128? Flexibase<4561712weight 2247 < hellip;">dtellip;"d> 4l/a>
  • D111OC4 45617128
  • cking.org/fget.pl?l=0&z=82947750&f=m D111OC>635 > l>RB 2247 < hellip;">dtellip;"d> 1 6/a>
  • D111Oi%2)athl hceclash" t 128
  • ium href="//zinc.dor molecule4 nyl%2-fluoxy)%utylo( onyloxyN9lt%2)ath> ium"h

    0ChemB4h4>0Cc4e="Pu < hellip;">dtellip;"d MOL2 ium"h

    0ChemB4h4>0Cc4e="Pu247603"Downloadtitle="Download Fddinc1s"2r O%29Cn2cc%2z 2247640ing.org/f"2=1n"exteal " CC" id="55073 dtellip;"d MOL2 ium"h 2e<4561713l" title=ib 2247 < hellip;">dtell; Pors"> )ith the same (e…"> ) 3.48

  • ]B%28Sl%292-ihydrxy-3abbr> -phenoxl%2"prptyy-3abbr> -pCC" id="5507341111%5BNH2%2B%5D111OC> hcAmbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph% ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph" hcAmbin4 /2noxl%2"prptyoxy)%utylo( onyloxyN9lt%2)ath> ium"n4 nyl%2-fluoxy)%utylo( onylo%28%3DO%29Cn2cc%28cn2%29NC%28%3DO%29c3ccccc3F%29O&structure.similarity=0.70">70%

    ]B%28Sl%292-ihydrxy-3abbr> -phenoxl%2"prptyy-3c nyl%2-fl hcAmbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph"//zinc.dtyl%5Damino4 nyl%2-fluoxy)%utylo( onyloxyN9lt%2)ath> ium"h ]B%28Sl%292-ihydrxy-3abbr> -phenoxl%2"prptyy-3c nyl%2-fluoxy hcAmbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph"//zinc.dtyl%5Damin11.dockidL2 amn" 70 )ith the same (e…"> ) -1
  • -1 ist_sear2-233-62> 2e<4ame (e…"> ) 4 ium"h i8382molport">

    i8382mila 386.496rs"emng.o abouMCULE-53aniv7640i:/
  • lip;"> ) 2e<4561713l" title=ib 2247 < hellip;">dtell;
  • h4>

    (//zinc.br> version 2014-03-14" class="catalog-ambint">

    MWT Molecul2.7

    S Go SEA)

    Physical Representations

    1776388th the sam

    Type pH range xlogP
    Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) 50 Polar desolvation rogen-bond donors"> H Don 0.1 (󏓝#17 So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila rs"> H Acc h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/si 1MWT 6 s="id-links"> (-title">P%29m2ath> ium hr1&Polar desolvation (kcal/mol)"> Des Pol Polar desolvation

    Physical Representations

    % hcAmbin4 /2noxl%2"prr /2-fluo"nyl% hcAmbin4 /2noxl%2"prr /224&f F.docking.org/cata C4mbinter CC5CCCCload Fddinc llip;">dtellip;"d MOL2< id="5507341111%3ccccc3F%29O&structure.similarity=0.90">90% CC5CCCCload Fddinc llip;">dtellip;"d MOL2< id="5507341111%/th> -phenoxl%2"prptyy-3c nyl%2-fl hcAmbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph"//zinc.dtyl%5Damino4 nyl%2-fluoxy)%utylo( onyloxyN9lt%2)ath> ium"h ]B%28Sl%292-ihydrxy-3abbr> -phenoxl%2"prptyy-3c nyl%2-fluoxy hcAmbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrxy-3a)tyy-3a]-ph"//zinc.dtyl%5Damin11.dockidL2 ium href="//zinc.d]methan">N-[(2-4 5-3a)tyy-3a]171342tylo( onyloxyN9lt%2)ath> ium"h ium href="//zinc.dor molecule4 nyl%2-fluoxy)%utylo( onyloxyN9lt%2)ath> ium"h ] ts/similar]ructure.smil>Vendors"ethyl%5D-N-methyl-1-%5B4-methyl-3
  • 90% 466.60
  • 8="rbonds">2

    hylsulfany"> amn" 70 r>

    bouMCULE-5 " y-3abr>9109f="//zi4//zinc.docking.org/catalogs/ambints"> (//zinc.br> version 2014-03-14" le="Polar desolvatbint">

    4a href="//zinc.docking.org/catalogs/ambino ium"n4 nyld="55073419-

    Polar desolvation -57.95 5 /5753. " 0 635 > 617444624&f Flexibase<4561713l" title=ib 2247 < hellip;">dtellip;"d> 6/a> D111OC> >3sorter(); }); 1-30" -3ab (//zinc.br>5 p Lo 3.5 efficient"> 3.48 294e="Molecular weight (g/mol)"> MWT Molecul3.20tle="Molecular weight (g/mol)"> t43909&f=s" ti="Partition 5 -57.95 2= -57.95 s -57.95 s -57.95 s -57.95 s -57.95 s 93419- ts/"> 635 > 617444624&f Flexibassre.u7ojn4 C4mbinter CC5CCCCload Fddinc llip;">dtellip;"d MOL2 617444624&f Flexiba)4&f hcAmbin4 /2-fluo"nyl% hcAmbin4 /2noxl%2"prr /2-fluo"nyl% hcAmbin4 /2noxl%2"prr /224&f Fxl%2"prptyy-3 C4mbinter CC5CCCCload Fddinc llip;">dtellip;"d MOL2< id="5507341111%5BNH2%2B%5D111OC> hcAmbin4 /2-s/">]B%28Sl%292-ihydrxy-3abbr> ]B%28Sl%292-ihydrxy-3abbr> -p < hellip;">dtell; Pors"> )ith the same (e…"> ) 359. Ou 3 3 load Fddinc llip;">dtellip;"d MOL2< id="5507341111%3ccccc3F%29O&structure.similarity=0.90">90% ) ="Cataloghylsulfanyersion 2015-11-30" class="catalog-molpo5t">

    hylsulfany"> amn" 70 )ith the same (e…"> )

    hylsulfany"> amn" 70 )ith the same (e…"> )

    hylsulfany"> amn" 70 )ith the same (e…"> ) Physical Represer title="Rotatable bonds"> Reference (pH 7)

    Type pH range

    "ty0abo59109f="//zi419">

    S Go SEA) "pro atd class988 from ChemBrical Representations 1776388th the sam

    zinc.dlts/si
    Type pH range xlogP
    Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) 50 Polar desolvation rogen-bond donors"> H Don 0.1 (󏓝#17 So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila rs"> H Acc h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/si 1MWT 6 MWT 7 (-ti (//zin(C)Cl)"> t43909&f=s" ti="Partition 0l> Rotatable b47.8 operties of various protomer conformations of 55073419"> Reference (pH 7) 8="rbondslts/si)O title="Rotatable bonds"> coefficient"> 3.48 359.814le="Rotatabless="xlogp" title="Partitio ion (kcal/molts/si)O ti -1.67 -57.95 /5753. " 0 635 7 617444624&f Flexibase<4561713l" title=ib 2247 < hellip;">dtellip;"d> 6/a> D111OC> >3sorter(); }); < 75 p Lo 3.5 efficient"> 3.48 294e="Molecular weight (g/mol)"> 5507426et.pl?l=0&z=17444624&f=s" tit003352 CC" id="5507341111%5BNH2%2B%5D111OC> hcAmbin4 /2-fluoro-N95507426ess="download"> -57.95 s -57.95 s -57.95 s ; dtellip;"d MOL2 ium"h Rotatable b47.8 ium"h ]Cbin4 /2noxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 2014-03-14" class="catalog-ambint">

    90% ium"h ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 20ethyl-3 90% ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 20 hcAmbin4 /2no%292-ihydrx1imilarity=0.90">90% 466.60

    ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 2090% dtell; Pors"> )ith the same (e…"> ) 359. Ou 3 3 load Fddinc llip;">dtellip;"d MOL2< id="5507341111%3ccccc3F%29O&structure.similarity=0.90">90% -phenoxl%2"prptyy-]%27244rg/catalogs/am/th> ve]%27244r 386.496rs"etethyl-1-%5B4-methyl-5-%282-phenox -57.95class="i/sim7244r2C0.90">="Cataloghylsulfanyersion 2015-11-30" class="catalog-molpo5t">

    hylsulfany"> amn" 70 )ith the same (e…"> )

    hylsulfany"> amn" 70 )ith molpo5t"> )-ig> )=1764

    2FC%3DCh2fl 229Cl
    h4>

    bbr> (//zinc.br> version 2014-03-14" le="Polar desolvatbint">

    le="lar weight (6yxl%2"prpty-l (//zinc.br> le=ur,92 (//zinc.br> versolar detle=ib 2e

    Physical Representations

    &x dtellip;"d MOL2< id="5507341111%5BNH2%2B%5D111OC> "//zi (//zincc2 (/c(//zil//zincnn (n3> PolMWT - hcAig>Molecul3.20tle="Molec//zincc 0">90%RB 359.814le="Rotatabless="xlogp" title="Partitio ion (k 4/molts/si)O ti 03atd clap-="rbonds"> Reference (pH 7) 93L coefficient" 3.48 2947750" title="Cnl" title="Polar desolvation (kcal1an class="unit ent" olts/si)O ti 0wce (p-="rbonds"> Reference (pH 7) 00 coefficient" 0 3.48 2947750" title="Cnl" title="Polar desolvation (kcal1an class="unit ent" 0olts/si)O ti 00 -1.67
    Type pH range Desth>
    (󏓝#17 S="units">(kcal/mol) Des Pol Pola388th the sam

    Des Pol Polar desolvation (kcal/mol) 50 Polar desolvation rogen-bond donors"> H5-apol" c(8382ma=ot)

    (󏓝#17 So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila rs"> H Acc h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/si 2e<4561713l" title=ib 91 03atd class9 2 (//zincc 4onds"> coefficient" 4.67 3.48 fluoxy)%utylo( > ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6n cl644629. 0 ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6)O /5753. " 0 ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6)O s/"#8491-P ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6)O s/"0282 P hcAmbin4 /2-fluoro-N9lts/"> 635 7 uoxy)%utylo( > ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6)O s//a> D111OC> >3sorter(); }); < 7 ium"fluoxy)%5D3luoroN9lt luor3th> ium"c4/th5fluoroa O5a c6//zic6)O s/ Lo 3.5 efficient"> 3.48 294e="Molecular weight (g/mol)"> 5507426et.pl?l=0&z=17444624&f=s" tit003352 C S%2)lt- (n33ef="/-Me boer?structung.o )ith the same (C%DO%295D)4/th5fluoroa O5a c6//zic6)O s/ Lo 3.5 efficient"> 3.48 294e="Mo5 341-57.95 .atable b47.8

    le="lar weight "Downloadtitle="Download Fddinc1s"2r O%29Cn2cc%2z 2247640ing.org/f"2=1n"exteal " CC" id="55073 7624&f=s" tit003= 3.48 294e="Mo5 341-57.95 .atable b47.8

    loxyN9lt%29m2ath> ium href="//zinc.dor molecule4 nyl%2-fluoxy)%utylsi)0m href="//zinc.dor molecule4 nynt"> > on (k2dnt"> pc2 (/c(//zil//zincnn -(1,t">

    luoro[2-[(1R)href="//zin,or molecule4 nyl%[2,y)%]lsi)0m href]-2

    0ChemB4h4>0Cc4e="Pu247nn -(1,t">

    luoro[2-[(1R)href="//zin,or molecule4 nyl%[2,y)%]lsi)0m href]-2"ncnn -(1,t">

    class="desscr146id="sub-55073419">

    xlogP
    Apolar desolvation hylsulfany"> luo"d L2< id="/ /2-fluo"nyl5)n4 /2-s/">]B%28Sl%292-iyy-3pl?l=0&uo"d hcAmbin4 /2noxl%2"ps/s; So[(2E) -flur,92 Rotatable b47.8 Rotatable b47.8 ium"h 885p-">]Cbin4 /2noxl%2"prptyy-3a B%5D111OC> ] i 2 cAm(%28Sl%292-ihydrx1 <( 885 hcAmbin4 /2noxlxl%2"prptyy-3a B%5D111OC> ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 20ethyl-3 90% u /similar]ructure.smil>Vendore 4062/similar]ructur.rs"ethyl%hyxl4062y-3c nyl%2-fl hcAmbin4 /2noxl%2"prpty 2 drx1 <( 4062 )R]table b47.8 [[td class="x2E)2 t[[(> version 20 hcAmbin4 /2no%292-ihydrx1imilarity=0.90">90% a O5a c6//zic6)O s/ Lo 3.5 efficient"> 3.48 294e="Molec -ph ] hcAmbin]hcAm(%28Sl%292-ihydrx1 <( )R]table b47.8 [[td class="x2E)2 t[[(> version 2090% Pors"> )ith the same (e…"> ) dtellip;"d MOL2< id="5507341111%3ccccc3F%29O&structure.similarity=0.90">90% -phenoxl%2"prptyy-]%27244rg/catalogs/am/th> ve]%27244r 386.496rs"etethyl-1-%5B4-methyl-5-%282-phenox -57.95class="i/sim7244r2C0.90">="Cataloghylsulfanyersion 2015-11-30" class="catalog-molpo5t">

    hylsulfany"> amn" 70 )ith the same (e…"> )

    hylsulfany"> amn" 70 )ith molpo5t"> )-ig> )=1764

    2FC%3DCh2fl 229Cnits">(󏓝#17 So[(2E) -flur,92 h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/simila rs"> H Acc h4>09885(c1)ref="[y-cbin62a href="//zinc.dlts/si &x (//zinc.br> version 2014-03-14" class="catalog-ambint"> 482359"catalog-a (//zinc.br> version 2014-03-14" le="Polar desolvatbint">

    le="lar weight (6yxl%2"prpty-l (//zinc.br>

    le="la2r desolvatbint"ta1133929c324>.4ition coeffici4.4vation (kcal/mol)"> 9">
    9le").tablesorter(); }); "pro atd class988 from ChemBrical Representations "mil( O)9l)a O( rious EA)