UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 1.02 5.16 -10.04 0 6 0 57 307.394 8 ↓
Lo Low (pH 4.5-6) 1.02 7.35 -44.85 1 6 1 58 308.402 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 1.02 5.5 -9.6 0 6 0 57 307.394 8 ↓
Lo Low (pH 4.5-6) 1.02 7.74 -44.22 1 6 1 58 308.402 8 ↓

Analogs

43703708
43703708

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]morpholine-2-carboxamide (2S)-4-[(5-chloro-1,3-dimethyl-p…

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) -0.29 -0.04 -12.55 2 6 0 73 272.736 3 ↓
Lo Low (pH 4.5-6) -0.29 2.2 -48.18 3 6 1 75 273.744 3 ↓

Analogs

43703708
43703708

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]morpholine-2-carboxamide (2R)-4-[(5-chloro-1,3-dimethyl-p…

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) -0.29 0 -13.62 2 6 0 73 272.736 3 ↓
Lo Low (pH 4.5-6) -0.29 2.24 -50.08 3 6 1 75 273.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R)-4-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]morpholin-2-yl]methanamine [(2R)-4-[(1-allyl-3-methyl-pyraz…

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) -0.38 1.65 -45.78 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) -0.38 1.2 -7.46 2 5 0 56 250.346 5 ↓
Lo Low (pH 4.5-6) -0.38 3.91 -108.62 4 5 2 59 252.362 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-4-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]morpholin-2-yl]methanamine [(2S)-4-[(1-allyl-3-methyl-pyraz…

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) -0.38 1.59 -45.4 3 5 1 58 251.354 5 ↓
Hi High (pH 8-9.5) -0.38 1.2 -6.76 2 5 0 56 250.346 5 ↓
Lo Low (pH 4.5-6) -0.38 3.87 -108.32 4 5 2 59 252.362 5 ↓

Analogs

43231805
43231805
43231808
43231808
43231810
43231810
43231813
43231813
43231816
43231816

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-[(2S,6S)-2,6-dimethylmorp…

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) -0.32 1.27 -49.89 3 5 1 58 239.343 3 ↓
Hi High (pH 8-9.5) -0.32 1.1 -6.67 2 5 0 56 238.335 3 ↓

Analogs

42616373
42616373
45689858
45689858
45689861
45689861
37515257
37515257
37515255
37515255

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5R)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-5-ethyl-2-methyl-morpholine (2R,5R)-4-[(5-chloro-1,3-dimethy…

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) 2.22 4.36 -4.91 0 4 0 30 271.792 3 ↓
Mid Mid (pH 6-8) 2.22 6.18 -32.88 1 4 1 31 272.8 3 ↓

Analogs

42616373
42616373
45689858
45689858
45689861
45689861
37515257
37515257
37515255
37515255

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,5S)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-5-ethyl-2-methyl-morpholine (2R,5S)-4-[(5-chloro-1,3-dimethy…

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) 2.22 4.02 -5.01 0 4 0 30 271.792 3 ↓
Mid Mid (pH 6-8) 2.22 6.19 -33.09 1 4 1 31 272.8 3 ↓

Analogs

42616373
42616373
45689858
45689858
45689861
45689861
37515257
37515257
37515255
37515255

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5R)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-5-ethyl-2-methyl-morpholine (2S,5R)-4-[(5-chloro-1,3-dimethy…

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) 2.22 4.09 -5.3 0 4 0 30 271.792 3 ↓
Mid Mid (pH 6-8) 2.22 6.22 -33.45 1 4 1 31 272.8 3 ↓

Analogs

42616373
42616373
45689858
45689858
45689861
45689861
37515257
37515257
37515255
37515255

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S)-4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-5-ethyl-2-methyl-morpholine (2S,5S)-4-[(5-chloro-1,3-dimethy…

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) 2.22 4.3 -4.55 0 4 0 30 271.792 3 ↓
Mid Mid (pH 6-8) 2.22 6.17 -32.86 1 4 1 31 272.8 3 ↓

Analogs

42517759
42517759
42517760
42517760
35774860
35774860
35774863
35774863

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(3,3-dimethylmorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2R)-2-(3,3-dimethylmorpholin-4-…

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) -0.24 0.24 -51.5 3 5 1 58 239.343 3 ↓
Hi High (pH 8-9.5) -0.24 0.03 -5.58 2 5 0 56 238.335 3 ↓

Analogs

42517759
42517759
42517760
42517760
35774860
35774860
35774863
35774863

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(3,3-dimethylmorpholin-4-yl)-2-(1-methylpyrazol-4-yl)ethanamine (2S)-2-(3,3-dimethylmorpholin-4-…

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) -0.24 0.19 -51.43 3 5 1 58 239.343 3 ↓
Hi High (pH 8-9.5) -0.24 0.31 -5.55 2 5 0 56 238.335 3 ↓

Analogs

42763770
42763770
37460306
37460306
37460307
37460307
37460266
37460266

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3,3-dimethyl-morpholine 4-[(5-chloro-1,3-dimethyl-pyrazo…

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) 1.80 3.06 -5.18 0 4 0 30 257.765 2 ↓
Mid Mid (pH 6-8) 1.80 5.14 -32.26 1 4 1 31 258.773 2 ↓

Parameters Provided:

ring.id = 386584
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 = 386584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=386584&filter.purchasability=annotated

Embed Link to Results