UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37810767
37810767
37810768
37810768
37810769
37810769
37810770
37810770
37813880
37813880

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-ca (2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 1.54 6.42 -43.24 2 5 1 57 294.419 2 ↓

Analogs

37799396
37799396
37799397
37799397
37799398
37799398
37799399
37799399
37810767
37810767

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-ca (2R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 1.54 5.7 -40.8 2 5 1 57 294.419 2 ↓

Analogs

37799396
37799396
37799397
37799397
37799398
37799398
37799399
37799399
37810767
37810767

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-ca (2S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 1.54 6.28 -37.27 2 5 1 57 294.419 2 ↓

Analogs

37810767
37810767
37810768
37810768
37810769
37810769
37810770
37810770
37812809
37812809

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N,N-dimethyl-pyrrolidine-2-ca (2R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 1.54 5.54 -38.09 2 5 1 57 294.419 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-pyrrolidine-3-carbox (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 2.23 6.45 -69.44 2 5 0 77 280.368 2 ↓
Hi High (pH 8-9.5) 2.23 5.33 -54.54 1 5 -1 72 279.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-pyrrolidine-3-carbox (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 2.23 6.53 -71.99 2 5 0 77 280.368 2 ↓
Hi High (pH 8-9.5) 2.23 5.38 -58.76 1 5 -1 72 279.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-pyrrolidine-3-carbox (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 2.23 6.32 -64.3 2 5 0 77 280.368 2 ↓
Hi High (pH 8-9.5) 2.23 5.12 -50.05 1 5 -1 72 279.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-methyl-pyrrolidine-3-carbox (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 2.23 6.38 -63.25 2 5 0 77 280.368 2 ↓
Hi High (pH 8-9.5) 2.23 5.27 -54.16 1 5 -1 72 279.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-ethyl-pyrrolidine-3-carboxy (3S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 2.56 7.12 -63.04 2 5 0 77 294.395 3 ↓
Hi High (pH 8-9.5) 2.56 5.97 -49.06 1 5 -1 72 293.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-ethyl-pyrrolidine-3-carboxy (3R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 2.56 7.03 -70.92 2 5 0 77 294.395 3 ↓
Hi High (pH 8-9.5) 2.56 5.88 -58.02 1 5 -1 72 293.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-ethyl-pyrrolidine-3-carboxy (3S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 2.56 6.97 -58.98 2 5 0 77 294.395 3 ↓
Hi High (pH 8-9.5) 2.56 5.85 -44.85 1 5 -1 72 293.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-3-ethyl-pyrrolidine-3-carboxy (3R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 2.56 6.88 -62.14 2 5 0 77 294.395 3 ↓
Hi High (pH 8-9.5) 2.56 5.76 -53.32 1 5 -1 72 293.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]meth [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 2.38 6.6 -88.13 3 4 2 41 267.417 2 ↓
Hi High (pH 8-9.5) 2.38 3.09 -9.42 1 4 0 36 265.401 2 ↓
Mid Mid (pH 6-8) 2.38 5.49 -42.43 2 4 1 37 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]meth [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 2.38 6.61 -87.95 3 4 2 41 267.417 2 ↓
Hi High (pH 8-9.5) 2.38 3.08 -9.43 1 4 0 36 265.401 2 ↓
Mid Mid (pH 6-8) 2.38 5.48 -42.45 2 4 1 37 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]meth [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 2.38 6.48 -86.17 3 4 2 41 267.417 2 ↓
Hi High (pH 8-9.5) 2.38 2.92 -6.96 1 4 0 36 265.401 2 ↓
Mid Mid (pH 6-8) 2.38 5.33 -41.66 2 4 1 37 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]meth [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 2.38 6.47 -86.16 3 4 2 41 267.417 2 ↓
Hi High (pH 8-9.5) 2.38 2.94 -6.88 1 4 0 36 265.401 2 ↓
Mid Mid (pH 6-8) 2.38 5.35 -41.54 2 4 1 37 266.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]metha [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.14 7.65 -87.21 3 4 2 41 295.471 4 ↓
Hi High (pH 8-9.5) 3.14 4.43 -9.3 1 4 0 36 293.455 4 ↓
Mid Mid (pH 6-8) 3.14 6.52 -40.37 2 4 1 37 294.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]metha [(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.14 7.65 -87.14 3 4 2 41 295.471 4 ↓
Hi High (pH 8-9.5) 3.14 4.34 -9 1 4 0 36 293.455 4 ↓
Mid Mid (pH 6-8) 3.14 6.48 -40.46 2 4 1 37 294.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3R)-3-(diethylamino)pyrrolidin-1-yl]metha [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.14 7.53 -85.2 3 4 2 41 295.471 4 ↓
Hi High (pH 8-9.5) 3.14 4.27 -6.75 1 4 0 36 293.455 4 ↓
Mid Mid (pH 6-8) 3.14 6.36 -39.52 2 4 1 37 294.463 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-(diethylamino)pyrrolidin-1-yl]metha [(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-…

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) 3.14 7.51 -85.29 3 4 2 41 295.471 4 ↓
Hi High (pH 8-9.5) 3.14 4.21 -6.51 1 4 0 36 293.455 4 ↓
Mid Mid (pH 6-8) 3.14 6.35 -39.49 2 4 1 37 294.463 4 ↓

Analogs

36136272
36136272
36136274
36136274
36136276
36136276
36136278
36136278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-pyrrolidine-2-carbox (2S)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 1.73 4.69 -42.83 3 5 1 66 280.392 2 ↓

Analogs

36136272
36136272
36136274
36136274
36136276
36136276
36136278
36136278

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-pyrrolidine-2-carbox (2R)-1-[(2S,3aS,7aS)-2,3,3a,4,5,…

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) 1.73 4.96 -40.4 3 5 1 66 280.392 2 ↓

Analogs

36136272
36136272
36136274
36136274
36136276
36136276
36136278
36136278

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-pyrrolidine-2-carbox (2S)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 1.73 4.55 -37 3 5 1 66 280.392 2 ↓

Analogs

36136272
36136272
36136274
36136274
36136276
36136276
36136278
36136278

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl]-N-methyl-pyrrolidine-2-carbox (2R)-1-[(2R,3aS,7aS)-2,3,3a,4,5,…

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) 1.73 4.82 -37.59 3 5 1 66 280.392 2 ↓

Parameters Provided:

ring.id = 65727
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 = 65727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=65727&filter.purchasability=annotated

Embed Link to Results