UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(1H-indol-3-ylmethyl)-6-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (3S,6S)-3-(1H-indol-3-ylmethyl)-…

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 3.78 -10.04 3 5 0 74 349.481 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(1H-indol-3-ylmethyl)-6-isobutyl-piperazine-2,5-dione (3R,6S)-3-(1H-indol-3-ylmethyl)-…

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) 1.97 4.37 -9.1 3 5 0 74 299.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(1H-indol-3-ylmethyl)-6-isobutyl-piperazine-2,5-dione (3S,6R)-3-(1H-indol-3-ylmethyl)-…

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) 1.97 4.48 -9.62 3 5 0 74 299.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-(1H-indol-3-ylmethyl)-6-isobutyl-1-methyl-piperazine-2,5-dione (3R,6R)-3-(1H-indol-3-ylmethyl)-…

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) 2.21 5.99 -9.15 2 5 0 65 313.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(1H-indol-3-ylmethyl)-6-isobutyl-1-methyl-piperazine-2,5-dione (3S,6R)-3-(1H-indol-3-ylmethyl)-…

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) 2.21 6.72 -9.62 2 5 0 65 313.401 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (3R,6R)-3-(hydroxymethyl)-6-(1H-…

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) -0.32 -1.07 -10.89 4 6 0 94 273.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (3R,6S)-3-(hydroxymethyl)-6-(1H-…

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) -0.32 -1 -12.47 4 6 0 94 273.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (3S,6R)-3-(hydroxymethyl)-6-(1H-…

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) -0.32 -0.99 -12.85 4 6 0 94 273.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione (3S,6S)-3-(hydroxymethyl)-6-(1H-…

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) -0.32 -0.58 -11.66 4 6 0 94 273.292 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione (3S,6R)-3-(hydroxymethyl)-6-(1H-…

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) 0.85 1.43 -12.79 4 6 0 94 365.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione (3S,6S)-3-(hydroxymethyl)-6-(1H-…

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) 0.85 1.9 -12.79 4 6 0 94 365.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione (3R,6R)-3-(hydroxymethyl)-6-(1H-…

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) 0.85 2.37 -12.01 4 6 0 94 365.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-3-(hydroxymethyl)-6-(1H-indol-3-ylmethyl)-3,6-bis(methylsulfanyl)piperazine-2,5-dione (3R,6S)-3-(hydroxymethyl)-6-(1H-…

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) 0.85 2.3 -12.7 4 6 0 94 365.48 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6R)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dio (3R,6R)-6-(hydroxymethyl)-3-(1H-…

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) 1.09 3.97 -11.97 3 6 0 85 379.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6R)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dio (3S,6R)-6-(hydroxymethyl)-3-(1H-…

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) 1.09 3.83 -10.53 3 6 0 85 379.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,6S)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dio (3R,6S)-6-(hydroxymethyl)-3-(1H-…

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) 1.09 3.63 -11.82 3 6 0 85 379.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dio (3S,6S)-6-(hydroxymethyl)-3-(1H-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50420-2-O Trypanosoma Brucei Brucei (cluster #2 Of 7), Other Other 5900 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50420 Z50420 Trypanosoma Brucei Brucei 5900 0.29 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) 1.09 3.85 -10.36 3 6 0 85 379.507 5 ↓

Parameters Provided:

ring.id = 139134
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 = 139134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=139134&filter.purchasability=annotated

Embed Link to Results