UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

522685
522685
522686
522686
620169
620169

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Popular Name: (7R)-5-(3-methoxyphenyl)-7-phenyl-3,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(3-methoxyphenyl)-7-pheny…

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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) 3.13 11.49 -15.35 0 5 0 52 304.353 3 ↓
Mid Mid (pH 6-8) 3.13 11.81 -35.18 1 5 1 54 305.361 3 ↓
Lo Low (pH 4.5-6) 3.13 12.01 -31.29 1 5 1 54 305.361 3 ↓

Analogs

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Popular Name: (7S)-7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a (7S)-7-(2,4-dichlorophenyl)-5-(4…

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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) 5.54 12.84 -11.51 0 4 0 43 429.204 3 ↓
Mid Mid (pH 6-8) 5.55 13.98 -6.94 1 4 0 46 429.204 3 ↓
Mid Mid (pH 6-8) 5.55 13.17 -42.78 1 4 1 45 430.212 3 ↓

Analogs

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Popular Name: (7R)-7-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a (7R)-7-(2,4-dichlorophenyl)-5-(4…

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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) 5.54 13.33 -11.93 0 4 0 43 429.204 3 ↓
Mid Mid (pH 6-8) 5.55 13.99 -7.14 1 4 0 46 429.204 3 ↓
Mid Mid (pH 6-8) 5.55 13.65 -43.23 1 4 1 45 430.212 3 ↓

Analogs

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Popular Name: (7S)-5-(4-bromophenyl)-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrim (7S)-5-(4-bromophenyl)-7-(3-nitr…

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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) 4.84 13.2 -15.75 0 7 0 89 466.217 4 ↓
Hi High (pH 8-9.5) 4.85 13.93 -30.64 0 7 -1 90 465.209 4 ↓
Mid Mid (pH 6-8) 4.84 13.51 -52.85 1 7 1 91 467.225 4 ↓

Analogs

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Popular Name: (7R)-5-(4-bromophenyl)-7-(3-nitrophenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrim (7R)-5-(4-bromophenyl)-7-(3-nitr…

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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) 4.84 13.65 -16.75 0 7 0 89 466.217 4 ↓
Hi High (pH 8-9.5) 4.85 13.93 -30.64 0 7 -1 90 465.209 4 ↓
Mid Mid (pH 6-8) 4.84 13.97 -53.8 1 7 1 91 467.225 4 ↓

Analogs

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Popular Name: (7S)-7-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5- (7S)-7-(2-chlorophenyl)-5-(3,4-d…

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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) 4.37 11.48 -15.17 0 6 0 62 436.821 5 ↓
Mid Mid (pH 6-8) 4.38 12.64 -10.38 1 6 0 64 436.821 5 ↓

Analogs

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Popular Name: (7R)-7-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5- (7R)-7-(2-chlorophenyl)-5-(3,4-d…

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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) 4.37 11.96 -15.5 0 6 0 62 436.821 5 ↓
Mid Mid (pH 6-8) 4.38 12.64 -10.57 1 6 0 64 436.821 5 ↓

Analogs

13127491
13127491

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Popular Name: N-[(7S)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]metha N-[(7S)-5-(4-bromophenyl)-7-(2-m…

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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) 3.47 9.97 -64.51 0 8 -1 101 475.348 5 ↓
Mid Mid (pH 6-8) 3.29 10.42 -114.48 0 8 -2 102 474.34 5 ↓
Lo Low (pH 4.5-6) 3.47 10.39 -21.98 1 8 0 98 476.356 5 ↓

Analogs

13127490
13127490

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Popular Name: N-[(7R)-5-(4-bromophenyl)-7-(2-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]metha N-[(7R)-5-(4-bromophenyl)-7-(2-m…

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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) 3.47 10.88 -27.92 1 8 0 102 476.356 5 ↓
Hi High (pH 8-9.5) 3.47 10.43 -64.2 0 8 -1 101 475.348 5 ↓
Hi High (pH 8-9.5) 3.65 11.27 -44.2 1 8 -1 103 475.348 4 ↓

Analogs

13127585
13127585
13127594
13127594
13127596
13127596
522581
522581
522582
522582

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Popular Name: (7S)-7-(4-ethoxyphenyl)-5-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-7-(4-ethoxyphenyl)-5-(p-tol…

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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) 3.98 12.62 -14.54 0 5 0 52 332.407 4 ↓
Lo Low (pH 4.5-6) 3.98 13.14 -31.49 1 5 1 54 333.415 4 ↓

Analogs

13127594
13127594
13127596
13127596
522581
522581
522582
522582
3356979
3356979

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Popular Name: (7R)-7-(4-ethoxyphenyl)-5-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-7-(4-ethoxyphenyl)-5-(p-tol…

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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) 3.98 13.08 -13.5 0 5 0 52 332.407 4 ↓
Lo Low (pH 4.5-6) 3.98 13.6 -31.23 1 5 1 54 333.415 4 ↓

Analogs

13127596
13127596
13123381
13123381

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Popular Name: (7S)-7-(4-ethoxyphenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-7-(4-ethoxyphenyl)-5-phenyl…

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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) 3.53 11.94 -14.64 0 5 0 52 318.38 4 ↓
Mid Mid (pH 6-8) 3.53 13.32 -46.82 2 5 1 56 319.388 4 ↓
Lo Low (pH 4.5-6) 3.53 12.26 -34.97 1 5 1 54 319.388 4 ↓

Analogs

13123381
13123381

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Popular Name: (7R)-7-(4-ethoxyphenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-7-(4-ethoxyphenyl)-5-phenyl…

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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) 3.53 12.4 -13.65 0 5 0 52 318.38 4 ↓
Mid Mid (pH 6-8) 3.53 13.32 -46.8 2 5 1 56 319.388 4 ↓
Lo Low (pH 4.5-6) 3.53 12.72 -35.92 1 5 1 54 319.388 4 ↓

Analogs

13127611
13127611

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Popular Name: 4-[(7S)-5-(3-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]-N,N-dimethyl-aniline 4-[(7S)-5-(3-methoxyphenyl)-1,7-…

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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) 3.23 11.42 -16.94 0 6 0 56 347.422 4 ↓
Lo Low (pH 4.5-6) 3.23 11.94 -31.58 1 6 1 57 348.43 4 ↓
Lo Low (pH 4.5-6) 3.23 12.71 -53.91 2 6 0 58 349.438 4 ↓

Analogs

13127609
13127609

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Popular Name: 4-[(7R)-5-(3-methoxyphenyl)-1,7-dihydro-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]-N,N-dimethyl-aniline 4-[(7R)-5-(3-methoxyphenyl)-1,7-…

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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) 3.23 11.91 -16.04 0 6 0 56 347.422 4 ↓
Mid Mid (pH 6-8) 3.24 12.81 -46.67 2 6 1 60 348.43 4 ↓
Lo Low (pH 4.5-6) 3.23 12.21 -35.3 1 6 1 57 348.43 4 ↓

Analogs

13127618
13127618
3356979
3356979
12468248
12468248

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Popular Name: (7S)-7-(4-methoxyphenyl)-5-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-7-(4-methoxyphenyl)-5-(p-to…

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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) 3.60 11.67 -14.75 0 5 0 52 318.38 3 ↓
Lo Low (pH 4.5-6) 3.60 12.19 -31.67 1 5 1 54 319.388 3 ↓

Analogs

3356979
3356979
12468248
12468248

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Popular Name: (7R)-7-(4-methoxyphenyl)-5-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-7-(4-methoxyphenyl)-5-(p-to…

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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) 3.60 12.17 -13.72 0 5 0 52 318.38 3 ↓
Lo Low (pH 4.5-6) 3.60 12.69 -31.4 1 5 1 54 319.388 3 ↓

Analogs

13127700
13127700
17995670
17995670
522685
522685
522686
522686

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Popular Name: (7R)-5-(3-methoxyphenyl)-7-(p-tolyl)-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(3-methoxyphenyl)-7-(p-to…

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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) 3.58 12.16 -15.28 0 5 0 52 318.38 3 ↓
Mid Mid (pH 6-8) 3.58 13.05 -46.43 2 5 1 56 319.388 3 ↓
Lo Low (pH 4.5-6) 3.58 12.48 -35.12 1 5 1 54 319.388 3 ↓

Analogs

13131076
13131076
18106322
18106322
13122698
13122698

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Popular Name: N-[(7S)-7-(4-fluorophenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide N-[(7S)-7-(4-fluorophenyl)-5-phe…

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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) 2.80 12.58 -23.52 1 6 0 72 349.369 3 ↓
Hi High (pH 8-9.5) 2.80 13.52 -16.4 2 6 0 75 349.369 3 ↓
Mid Mid (pH 6-8) 2.80 12.9 -42.39 2 6 1 74 350.377 3 ↓

Analogs

13131076
13131076
18106322
18106322
5156904
5156904
5065778
5065778

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Popular Name: N-[(7R)-7-(4-fluorophenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetamide N-[(7R)-7-(4-fluorophenyl)-5-phe…

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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) 2.80 13 -22.24 1 6 0 72 349.369 3 ↓
Mid Mid (pH 6-8) 2.80 13.33 -42.71 2 6 1 74 350.377 3 ↓
Mid Mid (pH 6-8) 3.33 12.67 -98.43 4 6 2 82 351.385 3 ↓

Analogs

17995670
17995670
13127621
13127621

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Popular Name: (7S)-5-(3-methoxyphenyl)-7-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(3-methoxyphenyl)-7-pheny…

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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) 3.13 10.99 -16.2 0 5 0 52 304.353 3 ↓
Mid Mid (pH 6-8) 3.13 11.32 -34.57 1 5 1 54 305.361 3 ↓
Lo Low (pH 4.5-6) 3.13 11.51 -31.67 1 5 1 54 305.361 3 ↓

Analogs

13127822
13127822
26894490
26894490
26894493
26894493

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Popular Name: (6E)-6-[(7S)-7-phenyl-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-ylidene]cyclohexa-2,4-dien-1- (6E)-6-[(7S)-7-phenyl-6,7-dihydr…

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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) 3.04 9.36 -14.4 1 5 0 63 290.326 2 ↓
Hi High (pH 8-9.5) 3.04 10.13 -57.13 0 5 -1 66 289.318 2 ↓
Mid Mid (pH 6-8) 3.04 9.16 -31.12 2 5 1 65 291.334 2 ↓

Analogs

26894490
26894490
26894493
26894493
4953034
4953034
4953040
4953040
13127821
13127821

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Popular Name: (6E)-6-[(7R)-7-phenyl-6,7-dihydro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-ylidene]cyclohexa-2,4-dien-1- (6E)-6-[(7R)-7-phenyl-6,7-dihydr…

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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) 3.04 9.82 -14.11 1 5 0 63 290.326 2 ↓
Hi High (pH 8-9.5) 3.04 10.59 -54.43 0 5 -1 66 289.318 2 ↓
Mid Mid (pH 6-8) 3.04 9.69 -32.5 2 5 1 65 291.334 2 ↓

Analogs

541494
541494

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Popular Name: (7S)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(4-methoxyphenyl)-7-(4-ni…

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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) 3.11 11.71 -17.74 0 8 0 98 349.35 4 ↓
Mid Mid (pH 6-8) 3.11 12.23 -42.23 1 8 1 99 350.358 4 ↓

Analogs

541493
541493

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Popular Name: (7R)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(4-methoxyphenyl)-7-(4-ni…

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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) 3.11 12.22 -17.11 0 8 0 98 349.35 4 ↓
Mid Mid (pH 6-8) 3.11 12.74 -42.42 1 8 1 99 350.358 4 ↓

Analogs

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Popular Name: (7R)-5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7R)-5-(4-chlorophenyl)-7-(3,4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 390 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 390 0.32 Functional ≤ 10μM

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 11.82 -16.3 0 7 0 71 398.85 5 ↓
Mid Mid (pH 6-8) 3.41 12.75 -55.32 2 7 1 75 399.858 5 ↓

Analogs

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Popular Name: (7S)-5-(4-chlorophenyl)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (7S)-5-(4-chlorophenyl)-7-(3,4,5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 390 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 390 0.32 Functional ≤ 10μM

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 11.36 -17.32 0 7 0 71 398.85 5 ↓
Mid Mid (pH 6-8) 3.41 12.73 -54.43 2 7 1 75 399.858 5 ↓

Parameters Provided:

ring.id = 42734
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 = 42734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42734&filter.purchasability=annotated

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