UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1869524
1869524
4213787
4213787
5573063
5573063

Draw Identity 99% 90% 80% 70%

Popular Name: W-2395 W-2395

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 4.2 -12.65 0 4 0 39 239.658 0 ↓

Analogs

2011672
2011672

Draw Identity 99% 90% 80% 70%

Popular Name: USAN) USAN)

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) 2.51 3.39 -12.72 0 4 0 39 225.631 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro(phenyl)BLAH fluoro(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) 3.83 9.49 -5.37 0 2 0 12 255.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: fluoro(phenyl)BLAH fluoro(phenyl)BLAH

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 7680 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 7680 0.38 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) 3.83 8.7 -5.05 0 2 0 12 255.292 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)BLAH (4-chlorophenyl)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) 4.37 9.95 -5.52 0 2 0 12 271.747 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)BLAH (4-chlorophenyl)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) 4.37 9.15 -5.29 0 2 0 12 271.747 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2-chlorophenyl)BLAH chloro-(2-chlorophenyl)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) 4.98 10.42 -3.96 0 2 0 12 306.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2-chlorophenyl)BLAH chloro-(2-chlorophenyl)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) 4.98 9.54 -4.86 0 2 0 12 306.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2-fluorophenyl)BLAH chloro-(2-fluorophenyl)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) 4.46 10.05 -4.4 0 2 0 12 289.737 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2-fluorophenyl)BLAH chloro-(2-fluorophenyl)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) 4.46 9.15 -5.44 0 2 0 12 289.737 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-d (3S,3aR,6aR)-3-(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) 4.49 11.69 -10.54 0 6 0 59 414.461 4 ↓
Ref Reference (pH 7) 4.49 11.64 -11.63 0 6 0 59 414.461 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxaz (3R,3aS,6aR)-5-(3,4-dichlorophen…

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 13.17 -12.66 0 8 0 96 484.295 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-fluoro-phenyl)BLAH (2-chloro-6-fluoro-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) 4.44 9.11 -6.82 0 2 0 12 289.737 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2-chloro-6-fluoro-phenyl)BLAH (2-chloro-6-fluoro-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) 4.44 10.25 -6.91 0 2 0 12 289.737 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(5-bromo-2-methoxy-phenyl)-5-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(5-bromo-2-methox…

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) 5.48 12.07 -7.58 0 6 0 59 513.775 4 ↓
Ref Reference (pH 7) 5.48 13.1 -12.25 0 6 0 59 513.775 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-benzyl-3-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3S,3aR,6aR)-5-benzyl-3-(o-tolyl…

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) 4.13 12.83 -8.84 0 5 0 50 398.462 4 ↓
Ref Reference (pH 7) 4.13 12.58 -7.72 0 5 0 50 398.462 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(3-chloro-2-methyl-phenyl)-3-(2-methyl-1H-indol-3-yl)-2-phenyl-3a,6a-dihydro-3H-pyrro (3R,3aR,6aR)-5-(3-chloro-2-methy…

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) 5.43 13.61 -9.86 1 6 0 66 471.944 3 ↓
Ref Reference (pH 7) 5.43 13.18 -13.76 1 6 0 66 471.944 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(4-chlorophenyl)-3-(2,4-dimethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3R,3aR,6aR)-5-(4-chlorophenyl)-…

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) 5.53 13.2 -10.44 0 5 0 50 432.907 3 ↓
Ref Reference (pH 7) 5.53 13.16 -5.02 0 5 0 50 432.907 3 ↓

Analogs

13750934
13750934
9108992
9108992

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-ethylphenyl)-5-(1-naphthyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6- (3S,3aR,6aR)-3-(4-ethylphenyl)-5…

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) 6.10 15.71 -14.17 0 5 0 50 448.522 4 ↓
Ref Reference (pH 7) 6.10 15.71 -11 0 5 0 50 448.522 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2,6-dichlorophenyl)BLAH chloro-(2,6-dichlorophenyl)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) 5.61 9.89 -5.46 0 2 0 12 340.637 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(2,6-dichlorophenyl)BLAH chloro-(2,6-dichlorophenyl)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) 5.61 11.05 -4.64 0 2 0 12 340.637 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl(p-tolyl)BLAH methyl(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) 4.57 10.76 -5.66 0 2 0 12 265.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl(p-tolyl)BLAH methyl(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) 4.57 9.96 -5.6 0 2 0 12 265.356 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(4-chlorophenyl)BLAH chloro-(4-chlorophenyl)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) 5.02 10.44 -4.94 0 2 0 12 306.192 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-(4-chlorophenyl)BLAH chloro-(4-chlorophenyl)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) 5.02 9.65 -4.68 0 2 0 12 306.192 1 ↓

Analogs

9232665
9232665

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4,5-dimethoxy-2-nitro-phenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3S,3aR,6aR)-3-(4,5-dimethoxy-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) 3.56 11.53 -9.7 0 10 0 114 475.457 6 ↓
Ref Reference (pH 7) 3.56 12.1 -14.22 0 10 0 114 475.457 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3,4-dimethylphenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3S,3aR,6aR)-5-(3,4-dimethylphen…

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) 4.97 11.07 -12.49 0 7 0 68 458.514 5 ↓
Ref Reference (pH 7) 4.97 11 -10.26 0 7 0 68 458.514 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-dimethylaminophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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) 4.81 12.56 -11.43 0 6 0 53 447.922 4 ↓
Ref Reference (pH 7) 4.81 12.39 -7.57 0 6 0 53 447.922 4 ↓
Mid Mid (pH 6-8) 4.81 13.14 -24.64 1 6 0 54 448.93 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-chloro-BLAH (4-bromophenyl)-chloro-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) 5.16 10.55 -4.87 0 2 0 12 350.643 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-bromophenyl)-chloro-BLAH (4-bromophenyl)-chloro-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) 5.16 9.75 -4.66 0 2 0 12 350.643 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-5-(o-tolyl)-2-phenyl-3-(2,3,4-trimethoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol (3R,3aR,6aR)-5-(o-tolyl)-2-pheny…

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) 4.26 12.71 -14.69 0 8 0 78 474.513 6 ↓
Ref Reference (pH 7) 4.26 11.46 -12 0 8 0 78 474.513 6 ↓

Analogs

9216482
9216482

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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 12.75 -15.02 0 8 0 78 502.567 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-acetylphenyl)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4- (3S,3aR,6aR)-5-(4-acetylphenyl)-…

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) 4.83 13.84 -17.61 0 8 0 85 514.578 9 ↓
Ref Reference (pH 7) 4.83 13.69 -13.69 0 8 0 85 514.578 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3,4-dichlorophenyl)-2-phenyl-3-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(3,4-dichlorophen…

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) 5.76 13.27 -10.4 0 5 0 50 453.325 3 ↓
Ref Reference (pH 7) 5.76 13.09 -7.4 0 5 0 50 453.325 3 ↓

Analogs

4166114
4166114

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aS)-2-(4-chlorophenyl)-5-isopropyl-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-di (3R,3aR,6aS)-2-(4-chlorophenyl)-…

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) 3.68 10.02 -9.02 0 5 0 50 370.836 3 ↓
Ref Reference (pH 7) 3.68 9.91 -6.76 0 5 0 50 370.836 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa 4-[(3S,3aR,6aR)-3-(3-bromo-4-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) 4.58 11.99 -15.93 0 7 0 83 504.34 4 ↓
Ref Reference (pH 7) 4.58 11.81 -12.93 0 7 0 83 504.34 4 ↓

Analogs

33580430
33580430
33687692
33687692
33687693
33687693
6570706
6570706
6570708
6570708

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(1-naphthyl)-2-phenyl-3-(3-pyridyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dion (3R,3aS,6aR)-5-(1-naphthyl)-2-ph…

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) 3.95 12.51 -12.64 0 6 0 63 421.456 3 ↓
Lo Low (pH 4.5-6) 3.95 12.98 -45.59 1 6 1 64 422.464 3 ↓

Analogs

8741697
8741697

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-methoxyphenyl)-2-(o-tolyl)-3-(2-thienyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(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) 4.39 10.85 -9.24 0 6 0 59 420.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-3-(3-bromo-4-methoxy-phenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d (3R,3aR,6aR)-3-(3-bromo-4-methox…

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) 4.94 11.77 -12.8 0 6 0 59 497.32 4 ↓
Ref Reference (pH 7) 4.94 11.15 -17.62 0 6 0 59 497.32 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4, (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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) 4.82 10.73 -12.91 0 7 0 68 464.905 5 ↓
Ref Reference (pH 7) 4.82 10.55 -9.54 0 7 0 68 464.905 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R,3aS,6aR)-5-(1-naphthyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazol-3-yl]benzo 4-[(3R,3aS,6aR)-5-(1-naphthyl)-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) 4.94 13.96 -14.43 0 6 0 74 445.478 3 ↓

Analogs

33732745
33732745
33903926
33903926
33903927
33903927
33919653
33919653
33919654
33919654

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(3-chloro-4-methyl-phenyl)-2,3-bis(4-methoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]is (3S,3aR,6aR)-5-(3-chloro-4-methy…

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) 5.20 10.95 -12.27 0 7 0 68 478.932 5 ↓
Ref Reference (pH 7) 5.20 10.88 -9.54 0 7 0 68 478.932 5 ↓

Analogs

5066827
5066827
5278575
5278575

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aR,6aR)-2-phenyl-3,5-bis(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione (3R,3aR,6aR)-2-phenyl-3,5-bis(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) 4.93 12.9 -6.45 0 5 0 50 398.462 3 ↓
Ref Reference (pH 7) 4.93 12.82 -12.11 0 5 0 50 398.462 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(3-ethoxy-4-propoxy-phenyl)-2-phenyl-5-(p-tolyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(3-ethoxy-4-propo…

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 13.97 -10.49 0 7 0 68 486.568 8 ↓
Ref Reference (pH 7) 5.38 14.13 -14.48 0 7 0 68 486.568 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(4-fluorophenyl)-…

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) 4.15 12.27 -12.17 0 8 0 96 433.395 4 ↓

Analogs

9185582
9185582

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-3-[5-(2-nitrophenyl)-2-furyl]-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aS,6aR)-3-[5-(2-nitrophenyl…

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) 5.12 14.68 -18.47 0 9 0 109 481.464 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(2-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole- (3R,3aS,6aR)-5-(2-chlorophenyl)-…

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) 4.57 12.94 -12.02 0 8 0 96 449.85 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-3-(4-butoxy-3-methoxy-phenyl)-5-(o-tolyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxa (3S,3aR,6aR)-3-(4-butoxy-3-metho…

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) 5.51 14.34 -12.15 0 7 0 68 486.568 8 ↓
Ref Reference (pH 7) 5.51 14.41 -14.62 0 7 0 68 486.568 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,3aR,6aR)-5-(4-chlorophenyl)-3-(4-hydroxy-3-methoxy-phenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4 (3S,3aR,6aR)-5-(4-chlorophenyl)-…

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) 4.05 9.1 -9.72 1 7 0 79 450.878 4 ↓
Ref Reference (pH 7) 4.05 9.27 -14.05 1 7 0 79 450.878 4 ↓

Analogs

9075423
9075423
9185011
9185011

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,6aR)-5-(4-fluorophenyl)-3-(1-naphthyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6 (3R,3aS,6aR)-5-(4-fluorophenyl)-…

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) 5.35 13.62 -7.4 0 5 0 50 438.458 3 ↓

Parameters Provided:

ring.id = 322
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 = 322 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322&filter.purchasability=annotated

Embed Link to Results