UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60220917
60220917
60220921
60220921
60220926
60220926

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5S)-5-[(1S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-5-guanidino-2-(methylamino [(2S,5S)-5-[(1S,4aR,8aR)-1,2,3,4…

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) 1.37 4.04 -122.17 8 10 2 158 450.584 10 ↓
Mid Mid (pH 6-8) 1.37 5.19 -210.74 9 10 3 163 451.592 10 ↓

Analogs

60220921
60220921
60220926
60220926
60220910
60220910

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5S)-5-[(1S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-5-guanidino-2-(methylamino [(2R,5S)-5-[(1S,4aR,8aR)-1,2,3,4…

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) 1.37 4.06 -119.89 8 10 2 158 450.584 10 ↓
Mid Mid (pH 6-8) 1.37 5.42 -210.46 9 10 3 163 451.592 10 ↓

Analogs

60220926
60220926
60220910
60220910
60220917
60220917

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,5R)-5-[(1S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-5-guanidino-2-(methylamino [(2S,5R)-5-[(1S,4aR,8aR)-1,2,3,4…

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) 1.37 3.89 -119.99 8 10 2 158 450.584 10 ↓
Mid Mid (pH 6-8) 1.37 5.04 -217.24 9 10 3 163 451.592 10 ↓

Analogs

60220910
60220910
60220917
60220917
60220921
60220921

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,5R)-5-[(1S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-1-yl]-5-guanidino-2-(methylamino [(2R,5R)-5-[(1S,4aR,8aR)-1,2,3,4…

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) 1.37 3.91 -116.14 8 10 2 158 450.584 10 ↓
Mid Mid (pH 6-8) 1.37 5.19 -217.4 9 10 3 163 451.592 10 ↓

Parameters Provided:

ring.id = 198593
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 = 198593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=198593&filter.purchasability=annotated

Embed Link to Results