UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

23358868
23358868

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(p-tolylmethyl)-3-pyrrolidin-1-yl-piperidine (3R)-1-(p-tolylmethyl)-3-pyrroli…

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) 3.01 8.66 -33.78 1 2 1 8 259.417 3 ↓
Hi High (pH 8-9.5) 3.01 6.44 -2.07 0 2 0 6 258.409 3 ↓
Mid Mid (pH 6-8) 3.01 8.85 -32.48 1 2 1 8 259.417 3 ↓

Analogs

23358865
23358865

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(p-tolylmethyl)-3-pyrrolidin-1-yl-piperidine (3S)-1-(p-tolylmethyl)-3-pyrroli…

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) 3.01 8.66 -33.5 1 2 1 8 259.417 3 ↓
Hi High (pH 8-9.5) 3.01 6.44 -2.06 0 2 0 6 258.409 3 ↓
Mid Mid (pH 6-8) 3.01 8.84 -32.48 1 2 1 8 259.417 3 ↓

Analogs

23359183
23359183

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-methylsulfanylphenyl)methyl]-3-pyrrolidin-1-yl-piperidine (3R)-1-[(4-methylsulfanylphenyl)…

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) 3.00 9.01 -37.42 1 2 1 8 291.484 4 ↓
Hi High (pH 8-9.5) 3.00 6.76 -2.92 0 2 0 6 290.476 4 ↓
Mid Mid (pH 6-8) 3.00 9.18 -34.63 1 2 1 8 291.484 4 ↓

Analogs

23359180
23359180

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-methylsulfanylphenyl)methyl]-3-pyrrolidin-1-yl-piperidine (3S)-1-[(4-methylsulfanylphenyl)…

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) 3.00 9.01 -37.22 1 2 1 8 291.484 4 ↓
Hi High (pH 8-9.5) 3.00 6.76 -3.02 0 2 0 6 290.476 4 ↓
Mid Mid (pH 6-8) 3.00 9.17 -34.47 1 2 1 8 291.484 4 ↓

Analogs

23359431
23359431
36996437
36996437
36996438
36996438

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-yl-piperidine (3R)-1-[(4-chlorophenyl)methyl]-…

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) 3.24 8.5 -38.45 1 2 1 8 279.835 3 ↓
Hi High (pH 8-9.5) 3.24 6.28 -2 0 2 0 6 278.827 3 ↓
Mid Mid (pH 6-8) 3.24 8.7 -34.23 1 2 1 8 279.835 3 ↓

Analogs

31993190
31993190
36996437
36996437
36996438
36996438
23359429
23359429

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-yl-piperidine (3S)-1-[(4-chlorophenyl)methyl]-…

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) 3.24 8.51 -38.17 1 2 1 8 279.835 3 ↓
Hi High (pH 8-9.5) 3.24 6.28 -1.99 0 2 0 6 278.827 3 ↓
Mid Mid (pH 6-8) 3.24 8.69 -34.22 1 2 1 8 279.835 3 ↓

Analogs

23360416
23360416
36996570
36996570
36996571
36996571
39971515
39971515

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-pyrrolidin-1-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (3R)-3-pyrrolidin-1-yl-1-[[4-(tr…

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) 3.46 8.99 -41.5 1 2 1 8 313.387 4 ↓
Hi High (pH 8-9.5) 3.46 6.76 -2.67 0 2 0 6 312.379 4 ↓
Mid Mid (pH 6-8) 3.46 9.18 -35.69 1 2 1 8 313.387 4 ↓

Analogs

36996570
36996570
36996571
36996571
39971515
39971515
23360413
23360413

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-pyrrolidin-1-yl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine (3S)-3-pyrrolidin-1-yl-1-[[4-(tr…

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) 3.46 8.99 -41.19 1 2 1 8 313.387 4 ↓
Hi High (pH 8-9.5) 3.46 6.76 -2.64 0 2 0 6 312.379 4 ↓
Mid Mid (pH 6-8) 3.46 9.17 -35.66 1 2 1 8 313.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methyl]benzamide 4-[[(3S)-3-pyrrolidin-1-yl-1-pip…

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) 1.38 7.18 -121.28 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) 1.38 4.77 -45.69 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 1.38 2.52 -8.22 2 4 0 50 287.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methyl]benzamide 4-[[(3R)-3-pyrrolidin-1-yl-1-pip…

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) 1.38 7.18 -120.79 4 4 2 52 289.423 4 ↓
Hi High (pH 8-9.5) 1.38 4.77 -46.16 3 4 1 51 288.415 4 ↓
Hi High (pH 8-9.5) 1.38 2.52 -8.63 2 4 0 50 287.407 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3S)-3-pyrrolidin-1-yl-1-piperidyl]methyl]benzonitrile 4-[[(3S)-3-pyrrolidin-1-yl-1-pip…

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) 2.32 8.54 -38.42 1 3 1 31 270.4 3 ↓
Hi High (pH 8-9.5) 2.32 6.13 -4.81 0 3 0 30 269.392 3 ↓
Lo Low (pH 4.5-6) 2.32 10.79 -121.59 2 3 2 33 271.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(3R)-3-pyrrolidin-1-yl-1-piperidyl]methyl]benzonitrile 4-[[(3R)-3-pyrrolidin-1-yl-1-pip…

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) 2.32 8.55 -38.44 1 3 1 31 270.4 3 ↓
Hi High (pH 8-9.5) 2.32 6.14 -4.84 0 3 0 30 269.392 3 ↓
Lo Low (pH 4.5-6) 2.32 10.79 -121.81 2 3 2 33 271.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-1-benzyl-3-pyrrolidin-1-yl-3-piperidyl]methanamine [(3S)-1-benzyl-3-pyrrolidin-1-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) 1.44 4.51 -40.13 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.44 5.37 -35.41 3 3 1 34 274.432 4 ↓
Mid Mid (pH 6-8) 1.44 6.43 -119.71 4 3 2 35 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-1-benzyl-3-pyrrolidin-1-yl-3-piperidyl]methanamine [(3R)-1-benzyl-3-pyrrolidin-1-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) 1.44 4.32 -39.61 3 3 1 34 274.432 4 ↓
Hi High (pH 8-9.5) 1.44 5.75 -34.33 3 3 1 34 274.432 4 ↓
Mid Mid (pH 6-8) 1.44 6.33 -118.05 4 3 2 35 275.44 4 ↓

Parameters Provided:

ring.id = 138805
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 = 138805 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138805&filter.purchasability=annotated

Embed Link to Results