Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_15gojq26tf1fbg8j13akt97h80, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-(3-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluo N-[(1S)-3-[(3aR,6aS)-5-(3-fluoro…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 11 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 11 0.36 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) 1.77 10.99 -70.2 2 5 1 54 428.503 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-[6-(trifluoromethyl)pyridazine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4 N-[(1S)-3-[(3aR,6aS)-5-[6-(trifl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 5 0.31 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) 3.13 12.36 -58.51 2 7 1 80 534.578 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3aR,6aS)-2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenyl-propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3 3-[(3aR,6aS)-2-[(3S)-3-(cyclopen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 13 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 13 0.31 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) 3.12 14.1 -105.77 2 7 0 94 489.616 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-3-[(3aR,6aS)-5-[6-(trifluoromethyl)pyridazine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrol (3S)-N-[(1S)-3-[(3aR,6aS)-5-[6-(…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 43 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 43 0.27 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) 1.84 9.82 -60.94 2 8 1 89 536.55 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3aR,6aS)-2-[(3S)-3-(cyclopentanecarbonylamino)-3-phenyl-propyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3 4-[(3aR,6aS)-2-[(3S)-3-(cyclopen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 24 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 24 0.30 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) 3.15 14.13 -92.55 2 7 0 94 489.616 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-3-[(3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c (3S)-N-[(1S)-3-[(3aR,6aS)-2-(4,6…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 120 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 120 0.28 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) 0.60 10.3 -62.95 2 8 1 89 478.617 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenyl-propyl]ace N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 100 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 100 0.34 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) 1.49 10.84 -62.39 2 5 1 54 392.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 19 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 19 0.33 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) 1.66 11.52 -64.77 2 7 1 80 450.559 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenyl-propyl]-2, N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 7 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 7 0.36 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) 3.49 12.9 -63.18 2 5 1 54 434.604 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-(cyclohexanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3- N-[(1S)-3-[(3aR,6aS)-5-(cyclohex…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 60 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 60 0.30 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) 4.42 14.18 -61.4 2 5 1 54 470.653 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3- N-[(1S)-3-[(3aR,6aS)-5-(cyclobut…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 36 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 36 0.33 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) 3.18 12.98 -62.4 2 5 1 54 442.599 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-(cyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3 N-[(1S)-3-[(3aR,6aS)-5-(cyclopen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 16 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 16 0.33 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) 3.92 13.44 -62.78 2 5 1 54 456.626 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1.2 0.34 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 14.38 -60.55 2 7 1 80 504.651 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenyl-propyl]-2- N-[(1S)-3-[(3aR,6aS)-5-benzoyl-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 8 0.37 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) 2.58 12.34 -62.95 2 5 1 54 420.577 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(1R,3aS,6aR)-2-methyl-1-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1H-quin 3-[2-[(1R,3aS,6aR)-2-methyl-1-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) 2.80 9.43 -34.8 2 6 1 63 391.495 4 ↓
Mid Mid (pH 6-8) 3.26 7.57 -38.93 1 6 0 66 390.487 4 ↓
Lo Low (pH 4.5-6) 2.80 8.78 -40.68 2 6 1 63 391.495 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-[(1R,3aR,6aR)-2-methyl-1-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-1H-quin 3-[2-[(1R,3aR,6aR)-2-methyl-1-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) 2.80 9.08 -36.83 2 6 1 63 391.495 4 ↓
Mid Mid (pH 6-8) 3.26 7.23 -37.78 1 6 0 66 390.487 4 ↓
Lo Low (pH 4.5-6) 2.80 8.74 -40.92 2 6 1 63 391.495 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1R)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]p 1-[4-[(1R)-3-[(3aR,6aS)-5-(4,6-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCL5-1-E C-C Motif Chemokine 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 1μM
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 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) 3.40 14.32 -60.13 1 7 1 71 504.699 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(1S)-3-[(3aR,6aS)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]p 1-[4-[(1S)-3-[(3aR,6aS)-5-(4,6-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCL5-1-E C-C Motif Chemokine 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 1μM
CCL5_HUMAN P13501 C-C Motif Chemokine 5, Human 32 0.28 Binding ≤ 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) 3.40 14.35 -59.61 1 7 1 71 504.699 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3aR,6aS)-2-(2-naphthylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carboh 6-[(3aR,6aS)-2-(2-naphthylmethyl…

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) 3.10 9.76 -58.56 3 6 1 70 389.479 4 ↓
Hi High (pH 8-9.5) 3.10 10.97 -91.59 2 6 0 73 388.471 4 ↓
Lo Low (pH 4.5-6) 3.10 10.15 -116.32 4 6 2 71 390.487 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,6aS)-2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol- 2-[(3aR,6aS)-2-[3,5-bis(trifluor…

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) 2.78 6.33 -21.26 2 9 0 116 525.431 6 ↓
Hi High (pH 8-9.5) 2.78 7.53 -61.11 1 9 -1 119 524.423 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3aR,6aS)-2-[4-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl 2-[(3aR,6aS)-2-[4-(trifluorometh…

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) 2.04 4.08 -21.91 2 10 0 125 473.433 6 ↓
Hi High (pH 8-9.5) 2.04 5.29 -61.71 1 10 -1 128 472.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-2-methylsulfonyl-5-(4,4,4-trifluorobutanoyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole- (3aR,6aR)-2-methylsulfonyl-5-(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) -0.06 3.03 -59.64 0 7 -1 98 357.33 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,6aR)-2-methyl-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrol-6a-yl]-[4-[(5-cyclopropyl-1,2,4-oxadi [(3aR,6aR)-2-methyl-1,3,3a,4,5,6…

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) 0.67 2.95 -54.49 2 7 1 79 360.482 4 ↓
Hi High (pH 8-9.5) 0.67 4.2 -48.8 2 7 1 76 360.482 4 ↓
Lo Low (pH 4.5-6) 0.67 5.64 -121.17 3 7 2 80 361.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[[(4R)-2-methyl-4H-imidazol-4-yl]methyl]-3,3a,4,6-tetrahydro-1H (3aR,6aR)-5-(cyclopropanecarbony…

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) -0.31 7.32 -61.5 2 7 0 94 318.377 4 ↓
Hi High (pH 8-9.5) -0.31 5.2 -73.64 2 7 0 94 318.377 4 ↓
Hi High (pH 8-9.5) -0.31 4.79 -59.28 1 7 -1 92 317.369 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-cyclopentyl-N-[2-(2-methylimidazol-1-yl)ethyl]-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]pyrro (3aR,6aR)-5-cyclopentyl-N-[2-(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) 0.90 5.93 -86.71 4 6 2 65 333.48 5 ↓
Hi High (pH 8-9.5) 0.90 3.01 -15.71 2 6 0 62 331.464 5 ↓
Hi High (pH 8-9.5) 0.90 4.46 -58.85 3 6 1 67 332.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,4R,6S,6aS)-6-(3,5-difluoro-4-methoxy-phenyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c [(3aR,4R,6S,6aS)-6-(3,5-difluoro…

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) 1.77 2.32 -40.92 3 4 1 46 299.341 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-[(3aS,4S,6S,6aR)-6-(hydroxymethyl)-2-methyl-6-phenyl-1,3,3a,4,5,6a-hexahydropyrrolo[3,4-c]pyrro 4-[4-[(3aS,4S,6S,6aR)-6-(hydroxy…

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 6.13 -43.92 4 4 1 57 377.508 4 ↓
Hi High (pH 8-9.5) 3.03 3.51 -7.23 3 4 0 56 376.5 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-N-[3-(4-chloro-3,5-dimethyl-pyrazol-1-yl)propyl]-5-methyl-1,2,3,3a,4,6-hexahydropyrrolo[3, (3aR,6aR)-N-[3-(4-chloro-3,5-dim…

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) 1.12 2.5 -50.92 3 6 1 67 340.879 5 ↓
Hi High (pH 8-9.5) 1.12 3.76 -48.18 3 6 1 63 340.879 5 ↓
Hi High (pH 8-9.5) 1.12 1.06 -12.36 2 6 0 62 339.871 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6R,6aR)-2,6-dimethyl-4-[1-phenyl-3-(4-pyridyl)pyrazol-4-yl]-1,3,3a,4,5,6a-hexahydropyrrolo[ [(3aS,4S,6R,6aR)-2,6-dimethyl-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) 2.01 5.78 -41.22 3 6 1 67 390.511 4 ↓
Hi High (pH 8-9.5) 2.01 3.09 -9.73 2 6 0 66 389.503 4 ↓
Lo Low (pH 4.5-6) 2.01 6.23 -89.92 4 6 2 69 391.519 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6S,6aR)-2-methyl-6-phenyl-4-(3-pyrazol-1-ylphenyl)-1,3,3a,4,5,6a-hexahydropyrrolo[3,4-c]pyr [(3aS,4S,6S,6aR)-2-methyl-6-phen…

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) 3.10 7.74 -46.04 3 5 1 55 375.496 4 ↓
Hi High (pH 8-9.5) 3.10 5.12 -10.71 2 5 0 53 374.488 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6R,6aR)-2,6-dimethyl-4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,3,3a,4,5,6a-hexahydro [(3aS,4S,6R,6aR)-2,6-dimethyl-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) 1.90 4.19 -87.54 4 6 2 54 390.572 6 ↓
Hi High (pH 8-9.5) 1.90 1.82 -34.47 3 6 1 52 389.564 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aR,6aR)-2-cyclopentyl-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrol-6a-yl]-(2,5-dihydropyrrol-1-yl)m [(3aR,6aR)-2-cyclopentyl-1,3,3a,…

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) 1.42 3.89 -49.3 2 4 1 40 276.404 2 ↓
Hi High (pH 8-9.5) 1.42 4.89 -40.01 2 4 1 37 276.404 2 ↓
Lo Low (pH 4.5-6) 1.42 6.33 -116.54 3 4 2 41 277.412 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-(2-methoxyacetyl)-N-[2-(3-methyl-2-pyridyl)ethyl]-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]py (3aR,6aR)-5-(2-methoxyacetyl)-N-…

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) 0.45 3.49 -57.23 3 7 1 88 347.439 6 ↓
Hi High (pH 8-9.5) 0.45 2.02 -16.78 2 7 0 84 346.431 6 ↓
Lo Low (pH 4.5-6) 0.45 3.86 -97.5 4 7 2 89 348.447 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-6-isobutyl-2-methyl-1,3,3a,4,5,6a-hexahydropyrrolo[3,4-c]pyr 2-[2-[(3aS,4S,6R,6aR)-6-(hydroxy…

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 1.88 -39.62 4 5 1 66 349.495 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-2-methyl-N-[[1-(phenoxymethyl)cyclopropyl]methyl]-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrr (3aR,6aR)-2-methyl-N-[[1-(phenox…

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) 1.86 3.88 -52.49 3 5 1 58 330.452 6 ↓
Hi High (pH 8-9.5) 1.86 2.44 -10.7 2 5 0 54 329.444 6 ↓
Lo Low (pH 4.5-6) 1.86 6.58 -114.91 4 5 2 59 331.46 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-N-allyl-2-methyl-N-(3-thienylmethyl)-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrole-6a-carbox (3aR,6aR)-N-allyl-2-methyl-N-(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) 1.27 4.11 -46.7 2 4 1 40 306.455 5 ↓
Hi High (pH 8-9.5) 1.27 2.66 -8.24 1 4 0 36 305.447 5 ↓
Lo Low (pH 4.5-6) 1.27 6.81 -110.15 3 4 2 41 307.463 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-2-acetyl-N-(1-adamantyl)-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrole-6a-carboxamide (3aR,6aR)-2-acetyl-N-(1-adamanty…

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) 2.01 5.74 -47.34 3 5 1 66 332.468 2 ↓
Hi High (pH 8-9.5) 2.01 3.86 -9.56 2 5 0 61 331.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-2-methyl-5-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol (3aS,6aS)-2-methyl-5-[3-(2-oxoim…

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) -0.41 6.65 -48.79 2 8 0 97 358.398 3 ↓
Hi High (pH 8-9.5) -0.41 3.54 -57.06 1 8 -1 96 357.39 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-acetyl-2-[(1-isopropyl-3,5-dimethyl-pyrazol-4-yl)methyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[ (3aR,6aR)-5-acetyl-2-[(1-isoprop…

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) 0.10 8.3 -62.61 1 7 0 83 348.447 4 ↓
Hi High (pH 8-9.5) 0.10 5.84 -61.41 0 7 -1 82 347.439 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6S,6aR)-2-ethyl-4-(o-tolyl)-6-phenyl-1,3,3a,4,5,6a-hexahydropyrrolo[3,4-c]pyrrol-6-yl]metha [(3aS,4S,6S,6aR)-2-ethyl-4-(o-to…

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) 3.97 7.87 -37.61 3 3 1 37 337.487 4 ↓
Hi High (pH 8-9.5) 3.97 5.39 -4.19 2 3 0 35 336.479 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-cyclopentyl-N-[(2-ethylthiazol-4-yl)methyl]-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]pyrrole- (3aR,6aR)-5-cyclopentyl-N-[(2-et…

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) 1.98 4.6 -42.75 3 5 1 58 349.524 5 ↓
Hi High (pH 8-9.5) 1.98 2.16 -10.02 2 5 0 57 348.516 5 ↓
Hi High (pH 8-9.5) 1.98 3.61 -46 3 5 1 62 349.524 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(E)-2-methyl-3-phenyl-allyl]-3,3a,4,6-tetrahydro-1H-pyrrolo[3, (3aR,6aR)-5-(cyclopropanecarbony…

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) 2.87 11.46 -64 1 5 0 65 354.45 5 ↓
Hi High (pH 8-9.5) 2.87 8.97 -55.4 0 5 -1 64 353.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-2-(2-methylpyrimidin-4-yl)-5-methylsulfonyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6 (3aR,6aR)-2-(2-methylpyrimidin-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) -0.86 3.42 -46.95 0 8 -1 107 325.37 3 ↓
Mid Mid (pH 6-8) -0.86 3.86 -53.58 1 8 0 108 326.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-5-benzyl-N-[(3-ethylimidazol-4-yl)methyl]-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]pyrrole-6a-c (3aR,6aR)-5-benzyl-N-[(3-ethylim…

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) 1.20 6.71 -100.01 4 6 2 68 355.486 6 ↓
Hi High (pH 8-9.5) 1.20 4.75 -12.36 2 6 0 62 353.47 6 ↓
Mid Mid (pH 6-8) 1.20 6.19 -56.48 3 6 1 67 354.478 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-N-[(2,3-difluorophenyl)methyl]-2-(2-methoxyacetyl)-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyr (3aR,6aR)-N-[(2,3-difluorophenyl…

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) 0.66 4.79 -55.94 3 6 1 75 354.377 5 ↓
Hi High (pH 8-9.5) 0.66 2.9 -16.71 2 6 0 71 353.369 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3aS,4S,6R,6aR)-2-benzyl-6-isobutyl-4-(3-methylimidazol-4-yl)-1,3,3a,4,5,6a-hexahydropyrrolo[3,4-c] [(3aS,4S,6R,6aR)-2-benzyl-6-isob…

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) 2.10 7.74 -101.27 4 5 2 56 370.541 6 ↓
Hi High (pH 8-9.5) 2.10 8.77 -39.19 3 5 1 55 369.533 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-N-(2-amino-1,1-dimethyl-2-oxo-ethyl)-5-benzyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-c]pyrrole- (3aR,6aR)-N-(2-amino-1,1-dimethy…

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) 0.67 0.62 -60.49 5 6 1 92 331.44 5 ↓
Hi High (pH 8-9.5) 0.67 -0.83 -13.6 4 6 0 87 330.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(2-pyrazin-2-ylthiazol-4-yl)ethyl]-2,3,3a,4,5,6-hexahydro-1H-pyrrolo[3,4-c]pyrrole-6a-carboxami N-[2-(2-pyrazin-2-ylthiazol-4-yl…

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) 0.55 -0.78 -53.59 4 7 1 96 345.452 5 ↓
Lo Low (pH 4.5-6) 0.55 0.66 -123.99 5 7 2 101 346.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,6aS)-2-[(4-acetylphenyl)carbamoyl]-5-methyl-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-6a-car (3aS,6aS)-2-[(4-acetylphenyl)car…

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) 1.03 7.52 -65.65 2 7 0 94 331.372 3 ↓
Hi High (pH 8-9.5) 1.03 4.85 -60.05 1 7 -1 93 330.364 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR,6aR)-2-acetyl-N-[3-oxo-3-(thiazol-2-ylamino)propyl]-1,3,3a,4,5,6-hexahydropyrrolo[3,4-c]pyrrole (3aR,6aR)-2-acetyl-N-[3-oxo-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) -0.78 1.99 -63.9 4 8 1 108 352.44 5 ↓
Hi High (pH 8-9.5) -0.78 0.11 -24.56 3 8 0 103 351.432 5 ↓

Parameters Provided:

ring.id = 186766
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 = 186766 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=186766&filter.purchasability=annotated

Embed Link to Results