UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(cyclopropylamino)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)acet…

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) -0.19 4.83 -70.06 2 5 0 77 226.276 4 ↓
Hi High (pH 8-9.5) -0.19 3.54 -51.58 1 5 -1 72 225.268 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(cyclopropylamino)acetyl]-3-methyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)acet…

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) -0.19 4.9 -69.26 2 5 0 77 226.276 4 ↓
Hi High (pH 8-9.5) -0.19 3.61 -55.43 1 5 -1 72 225.268 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(cyclopropylamino)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)acet…

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) 0.14 5.48 -64.54 2 5 0 77 240.303 5 ↓
Hi High (pH 8-9.5) 0.14 4.19 -46.31 1 5 -1 72 239.295 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(cyclopropylamino)acetyl]-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)acet…

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) 0.14 5.39 -68.11 2 5 0 77 240.303 5 ↓
Hi High (pH 8-9.5) 0.14 4.1 -54.68 1 5 -1 72 239.295 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-(cyclopropylamino)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3S)-1-[2-(cyclopropylamino)acet…

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) 0.70 6.25 -64.68 2 5 0 77 254.33 6 ↓
Hi High (pH 8-9.5) 0.70 4.96 -46.65 1 5 -1 72 253.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-(cyclopropylamino)acetyl]-3-propyl-pyrrolidine-3-carboxylic (3R)-1-[2-(cyclopropylamino)acet…

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) 0.70 6.14 -68.26 2 5 0 77 254.33 6 ↓
Hi High (pH 8-9.5) 0.70 4.85 -55 1 5 -1 72 253.322 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(3R)-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) -0.04 5.01 -87.95 3 4 2 41 213.325 4 ↓
Hi High (pH 8-9.5) -0.04 3.72 -42.2 2 4 1 37 212.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(3S)-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) -0.04 5.01 -87.91 3 4 2 41 213.325 4 ↓
Hi High (pH 8-9.5) -0.04 3.72 -42.06 2 4 1 37 212.317 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(3R)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(3R)-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) 0.72 6.03 -87.08 3 4 2 41 241.379 6 ↓
Hi High (pH 8-9.5) 0.72 4.75 -40.06 2 4 1 37 240.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(3S)-3-(diethylamino)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(3S)-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) 0.72 6.01 -87.09 3 4 2 41 241.379 6 ↓
Hi High (pH 8-9.5) 0.72 4.72 -40.11 2 4 1 37 240.371 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropyl-[(1S)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]acetic 2-[cyclopropyl-[(1S)-1-methyl-2-…

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) -0.87 6.37 -27.25 1 5 0 65 240.303 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[cyclopropyl-[(1R)-1-methyl-2-oxo-2-pyrrolidin-1-yl-ethyl]amino]acetic 2-[cyclopropyl-[(1R)-1-methyl-2-…

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) -0.87 6.32 -25.13 1 5 0 65 240.303 5 ↓

Analogs

46198788
46198788
46198789
46198789
49315653
49315653
49315655
49315655
35206824
35206824

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-(cyclopropylamino)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2S)-1-[2-(cyclopropylamino)acet…

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) -0.69 3.09 -41 3 5 1 66 226.3 4 ↓
Hi High (pH 8-9.5) -0.69 1.79 -17.27 2 5 0 61 225.292 4 ↓

Analogs

46198788
46198788
46198789
46198789
49315653
49315653
49315655
49315655
35206824
35206824

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-(cyclopropylamino)acetyl]-N-methyl-pyrrolidine-2-carboxamide (2R)-1-[2-(cyclopropylamino)acet…

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) -0.69 3.36 -41.04 3 5 1 66 226.3 4 ↓
Hi High (pH 8-9.5) -0.69 2.08 -16.33 2 5 0 61 225.292 4 ↓

Analogs

42434937
42434937
42434946
42434946
42434947
42434947
42434948
42434948
42434949
42434949

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2R)-2-(…

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) -0.43 1.41 -36.91 3 4 1 57 199.274 4 ↓
Hi High (pH 8-9.5) -0.43 0.1 -8.21 2 4 0 53 198.266 4 ↓

Analogs

42434946
42434946
42434947
42434947
42434948
42434948
42434949
42434949
42434825
42434825

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(cyclopropylamino)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone 2-(cyclopropylamino)-1-[(2S)-2-(…

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) -0.43 1.41 -36.93 3 4 1 57 199.274 4 ↓
Hi High (pH 8-9.5) -0.43 0.11 -8.28 2 4 0 53 198.266 4 ↓

Parameters Provided:

ring.id = 308004
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 = 308004 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=308004&filter.purchasability=annotated

Embed Link to Results