UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-ethyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide 3-(4-aminophenyl)-N-ethyl-N-[[(3…

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) 1.92 6.05 -10.03 2 4 0 56 276.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-aminophenyl)-N-ethyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide 3-(4-aminophenyl)-N-ethyl-N-[[(3…

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) 1.92 6 -8.47 2 4 0 56 276.38 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-bromophenyl)-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide 3-(2-bromophenyl)-N-[[(3S)-tetra…

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) 2.99 5.71 -8.89 1 3 0 38 312.207 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-bromophenyl)-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide 3-(2-bromophenyl)-N-[[(3R)-tetra…

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) 2.99 5.72 -8.79 1 3 0 38 312.207 5 ↓

Analogs

36984457
36984457
36984456
36984456
35661388
35661388
35661389
35661389
36227556
36227556

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-ethyl-3-phenyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide (2R)-2-amino-N-ethyl-3-phenyl-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) 1.19 5.33 -42.7 3 4 1 57 277.388 6 ↓
Mid Mid (pH 6-8) 1.19 5.04 -9.26 2 4 0 56 276.38 6 ↓

Analogs

36984457
36984457
36984456
36984456
35661388
35661388
35661389
35661389
36227556
36227556

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-ethyl-3-phenyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide (2R)-2-amino-N-ethyl-3-phenyl-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) 1.19 5.19 -45.86 3 4 1 57 277.388 6 ↓
Mid Mid (pH 6-8) 1.19 4.87 -8.84 2 4 0 56 276.38 6 ↓

Analogs

36984457
36984457
36984456
36984456
35661388
35661388
35661389
35661389
36227556
36227556

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-ethyl-3-phenyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-phenyl-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) 1.19 5.33 -42.69 3 4 1 57 277.388 6 ↓
Mid Mid (pH 6-8) 1.19 5 -10.07 2 4 0 56 276.38 6 ↓

Analogs

36984457
36984457
36984456
36984456
35661388
35661388
35661389
35661389
36227556
36227556

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-ethyl-3-phenyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide (2S)-2-amino-N-ethyl-3-phenyl-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) 1.19 5.28 -42.59 3 4 1 57 277.388 6 ↓
Mid Mid (pH 6-8) 1.19 4.95 -8.27 2 4 0 56 276.38 6 ↓

Analogs

37468818
37468818
37468816
37468816
35661368
35661368
35661367
35661367

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-N-ethyl-3-phenyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide (3S)-3-amino-N-ethyl-3-phenyl-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) -0.09 5.64 -41.08 3 4 1 57 277.388 6 ↓
Hi High (pH 8-9.5) -0.09 5.28 -9.62 2 4 0 56 276.38 6 ↓

Analogs

37468818
37468818
37468816
37468816
35661368
35661368
35661367
35661367

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-amino-N-ethyl-3-phenyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide (3S)-3-amino-N-ethyl-3-phenyl-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) -0.09 5.58 -41.34 3 4 1 57 277.388 6 ↓
Hi High (pH 8-9.5) -0.09 5.22 -8.13 2 4 0 56 276.38 6 ↓

Analogs

37468818
37468818
37468816
37468816
35661368
35661368
35661367
35661367

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-N-ethyl-3-phenyl-N-[[(3S)-tetrahydrofuran-3-yl]methyl]propanamide (3R)-3-amino-N-ethyl-3-phenyl-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) -0.09 5.64 -40.95 3 4 1 57 277.388 6 ↓
Hi High (pH 8-9.5) -0.09 5.31 -8.7 2 4 0 56 276.38 6 ↓

Analogs

37468818
37468818
37468816
37468816
35661368
35661368
35661367
35661367

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-N-ethyl-3-phenyl-N-[[(3R)-tetrahydrofuran-3-yl]methyl]propanamide (3R)-3-amino-N-ethyl-3-phenyl-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) -0.09 5.58 -41.49 3 4 1 57 277.388 6 ↓
Hi High (pH 8-9.5) -0.09 5.26 -7.28 2 4 0 56 276.38 6 ↓

Parameters Provided:

ring.id = 15045
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 = 15045 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15045&filter.purchasability=annotated

Embed Link to Results