UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-N-[(1S,6R,7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[4.2.0]octanyl]-5-oxo-pyrrolidine-3-c (3S)-1-isopropyl-N-[(1S,6R,7R,8S…

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) 4.07 9.66 -16.34 1 5 0 59 384.52 5 ↓

Analogs

36719552
36719552
36719570
36719570

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-N-[(1S,6S,7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[4.2.0]octanyl]-5-oxo-pyrrolidine-3-c (3S)-1-isopropyl-N-[(1S,6S,7R,8S…

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) 4.07 9.43 -17.33 1 5 0 59 384.52 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-isopropyl-5-oxo-N-[(1S,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]pyrrolidine-3-carboxamide (3S)-1-isopropyl-5-oxo-N-[(1S,6S…

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) 4.01 10.06 -15.89 1 4 0 49 354.494 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-isopropyl-5-oxo-N-[(1S,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]pyrrolidine-3-carboxamide (3R)-1-isopropyl-5-oxo-N-[(1S,6S…

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) 4.01 9.97 -12.68 1 4 0 49 354.494 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-bicyclo[4.2.0]octanyl]-3-(2-isopropylimidazol-1-yl)propan N-[(1S,6R,7R,8S)-7-(3,4-dimethox…

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) 4.23 11.82 -39.14 2 6 1 67 426.581 8 ↓
Mid Mid (pH 6-8) 4.23 11.37 -15.16 1 6 0 65 425.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,6S,7R,8S)-7-(3,4-dimethoxyphenyl)-8-bicyclo[4.2.0]octanyl]-3-(2-isopropylimidazol-1-yl)propan N-[(1S,6S,7R,8S)-7-(3,4-dimethox…

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) 4.23 11.64 -40.87 2 6 1 67 426.581 8 ↓
Mid Mid (pH 6-8) 4.23 11.18 -15.42 1 6 0 65 425.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,6R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-bicyclo[4.2.0]octanyl]-3-(2-isopropylimidazol-1-yl)propan N-[(1R,6R,7R,8S)-7-(3,4-dimethox…

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) 4.23 11.55 -39.19 2 6 1 67 426.581 8 ↓
Mid Mid (pH 6-8) 4.23 11.1 -15.61 1 6 0 65 425.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R,6S,7R,8S)-7-(3,4-dimethoxyphenyl)-8-bicyclo[4.2.0]octanyl]-3-(2-isopropylimidazol-1-yl)propan N-[(1R,6S,7R,8S)-7-(3,4-dimethox…

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) 4.23 11.3 -39.28 2 6 1 67 426.581 8 ↓
Mid Mid (pH 6-8) 4.23 10.84 -15.65 1 6 0 65 425.573 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-isopropylimidazol-1-yl)-N-[(1R,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]propanamide 3-(2-isopropylimidazol-1-yl)-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) 4.59 12.06 -34.83 2 4 1 48 366.529 6 ↓
Mid Mid (pH 6-8) 4.59 11.61 -11.66 1 4 0 47 365.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-isopropylimidazol-1-yl)-N-[(1S,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]propanamide 3-(2-isopropylimidazol-1-yl)-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) 4.59 12.39 -35.88 2 4 1 48 366.529 6 ↓
Mid Mid (pH 6-8) 4.59 11.94 -11.26 1 4 0 47 365.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-isopropylimidazol-1-yl)-N-[(1R,6R,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]propanamide 3-(2-isopropylimidazol-1-yl)-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) 4.59 12.36 -35.08 2 4 1 48 366.529 6 ↓
Mid Mid (pH 6-8) 4.59 11.91 -11.7 1 4 0 47 365.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-isopropylimidazol-1-yl)-N-[(1S,6R,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]propanamide 3-(2-isopropylimidazol-1-yl)-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) 4.59 12.59 -34.65 2 4 1 48 366.529 6 ↓
Mid Mid (pH 6-8) 4.59 12.13 -10.97 1 4 0 47 365.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-imidazol-1-yl-N-[(1S,6R,7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[4.2.0]octanyl]butanamide (3R)-3-imidazol-1-yl-N-[(1S,6R,7…

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) 3.86 10.97 -12.03 1 5 0 56 367.493 6 ↓
Mid Mid (pH 6-8) 3.86 11.46 -41.25 2 5 1 57 368.501 6 ↓

Analogs

36719560
36719560

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-imidazol-1-yl-N-[(1S,6S,7R,8S)-7-(4-methoxyphenyl)-8-bicyclo[4.2.0]octanyl]butanamide (3R)-3-imidazol-1-yl-N-[(1S,6S,7…

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) 3.86 10.79 -12.59 1 5 0 56 367.493 6 ↓
Mid Mid (pH 6-8) 3.86 11.27 -43.08 2 5 1 57 368.501 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]-3-pyrazol-1-yl-butanamide (3S)-N-[(1S,6S,7R,8S)-7-phenyl-8…

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) 4.20 9.91 -10.5 1 4 0 47 337.467 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S,6S,7R,8S)-7-phenyl-8-bicyclo[4.2.0]octanyl]-3-pyrazol-1-yl-butanamide (3R)-N-[(1S,6S,7R,8S)-7-phenyl-8…

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) 4.20 9.97 -10.67 1 4 0 47 337.467 5 ↓

Parameters Provided:

ring.id = 49887
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 = 49887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49887&filter.purchasability=annotated

Embed Link to Results