UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35017975
35017975

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[[(3R)-1,1-dioxothiolan-3-yl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(3R)-1,1-dioxothiolan-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) 0.15 1.66 -22.9 1 6 0 79 317.436 5 ↓
Mid Mid (pH 6-8) 0.15 2.88 -59.82 2 6 1 84 318.444 5 ↓

Analogs

35017974
35017974

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]thiazol-2-yl]-N-ethyl-acetamide N-[4-[[[(3S)-1,1-dioxothiolan-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) 0.15 1.71 -25.32 1 6 0 79 317.436 5 ↓
Mid Mid (pH 6-8) 0.15 2.9 -60.74 2 6 1 84 318.444 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]thiazol-2-amine 4-[[[(3R)-1,1-dioxothiolan-3-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) 0.04 -1.29 -14.01 2 5 0 76 261.372 3 ↓
Mid Mid (pH 6-8) 0.04 -0.59 -42.03 3 5 1 78 262.38 3 ↓
Lo Low (pH 4.5-6) 0.04 0.96 -52.23 3 5 1 77 262.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]methyl]thiazol-2-amine 4-[[[(3S)-1,1-dioxothiolan-3-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) 0.04 -1.49 -15.05 2 5 0 76 261.372 3 ↓
Mid Mid (pH 6-8) 0.04 -0.78 -42.39 3 5 1 78 262.38 3 ↓
Lo Low (pH 4.5-6) 0.04 0.99 -53.62 3 5 1 77 262.38 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[[2-(methylaminomethyl)thiazol-4-yl]methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-methyl-N-[[2-(methylamino…

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) -0.28 -0.33 -49.28 2 5 1 67 290.434 5 ↓
Lo Low (pH 4.5-6) -0.28 1.92 -112.52 3 5 2 68 291.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[[2-(methylaminomethyl)thiazol-4-yl]methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-methyl-N-[[2-(methylamino…

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) -0.28 -0.53 -49.28 2 5 1 67 290.434 5 ↓
Lo Low (pH 4.5-6) -0.28 1.94 -111.92 3 5 2 68 291.442 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-(ethylaminomethyl)thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[2-(ethylaminomethyl)thi…

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) 0.10 0.53 -48.42 2 5 1 67 304.461 6 ↓
Lo Low (pH 4.5-6) 0.10 2.78 -112.16 3 5 2 68 305.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-(ethylaminomethyl)thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[2-(ethylaminomethyl)thi…

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) 0.10 0.33 -48.41 2 5 1 67 304.461 6 ↓
Lo Low (pH 4.5-6) 0.10 2.8 -111.48 3 5 2 68 305.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-1,1-dioxo-N-[[2-(propylaminomethyl)thiazol-4-yl]methyl]thiolan-3-amine (3R)-N-methyl-1,1-dioxo-N-[[2-(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) 0.60 1.29 -49.23 2 5 1 67 318.488 7 ↓
Lo Low (pH 4.5-6) 0.60 3.53 -113.77 3 5 2 68 319.496 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-1,1-dioxo-N-[[2-(propylaminomethyl)thiazol-4-yl]methyl]thiolan-3-amine (3S)-N-methyl-1,1-dioxo-N-[[2-(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) 0.60 1.09 -49.21 2 5 1 67 318.488 7 ↓
Lo Low (pH 4.5-6) 0.60 3.56 -113.11 3 5 2 68 319.496 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(isopropylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[2-[(isopropylamino)meth…

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) 0.39 1.07 -46.51 2 5 1 67 318.488 6 ↓
Lo Low (pH 4.5-6) 0.39 3.31 -111.28 3 5 2 68 319.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(isopropylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[2-[(isopropylamino)meth…

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) 0.39 0.87 -46.52 2 5 1 67 318.488 6 ↓
Lo Low (pH 4.5-6) 0.39 3.34 -110.5 3 5 2 68 319.496 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(tert-butylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[2-[(tert-butylamino)met…

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) 0.91 1.49 -44.82 2 5 1 67 332.515 6 ↓
Lo Low (pH 4.5-6) 0.91 3.74 -109.98 3 5 2 68 333.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(tert-butylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[2-[(tert-butylamino)met…

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) 0.91 1.29 -44.83 2 5 1 67 332.515 6 ↓
Lo Low (pH 4.5-6) 0.91 3.76 -109.35 3 5 2 68 333.523 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[[2-[(isobutylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[[2-[(isobutylamino)methy…

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) 0.84 1.98 -49.14 2 5 1 67 332.515 7 ↓
Lo Low (pH 4.5-6) 0.84 4.23 -114.35 3 5 2 68 333.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[[2-[(isobutylamino)methyl]thiazol-4-yl]methyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[[2-[(isobutylamino)methy…

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) 0.84 1.78 -49.12 2 5 1 67 332.515 7 ↓
Lo Low (pH 4.5-6) 0.84 4.25 -113.66 3 5 2 68 333.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(thiazol-4-ylmethyl)thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-1,…

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 -1.81 -64.37 3 5 1 78 276.407 4 ↓
Hi High (pH 8-9.5) -0.69 -2.14 -12.42 2 5 0 76 275.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-methyl-1,1-dioxo-N-(thiazol-4-ylmethyl)thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-1,…

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 -1.99 -56.18 3 5 1 78 276.407 4 ↓
Hi High (pH 8-9.5) -0.69 -2.34 -12.72 2 5 0 76 275.399 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-methyl-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) -0.98 -1.25 -61.03 3 5 1 78 290.434 4 ↓
Hi High (pH 8-9.5) -0.98 -1.93 -14.91 2 5 0 76 289.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-methyl-N-[(2-methylthiazol-4-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-methyl-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) -0.98 -1.33 -57.06 3 5 1 78 290.434 4 ↓
Hi High (pH 8-9.5) -0.98 -1.67 -12.98 2 5 0 76 289.426 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2-ethylthiazol-4-yl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(2-ethylthiazol-4-yl)met…

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) 0.92 0.84 -15.12 1 4 0 59 274.411 4 ↓
Mid Mid (pH 6-8) 0.92 2.01 -52.91 2 4 1 64 275.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2-ethylthiazol-4-yl)methyl]-3-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(2-ethylthiazol-4-yl)met…

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) 0.92 0.77 -14.47 1 4 0 59 274.411 4 ↓
Mid Mid (pH 6-8) 0.92 1.99 -54.5 2 4 1 64 275.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(2-ethylthiazol-4-yl)methyl]-1,1-dioxo-thiolan-3-amine (3R)-N-[(2-ethylthiazol-4-yl)met…

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) 0.47 0.38 -13.5 1 4 0 59 260.384 4 ↓
Mid Mid (pH 6-8) 0.47 1.56 -56.96 2 4 1 64 261.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(2-ethylthiazol-4-yl)methyl]-1,1-dioxo-thiolan-3-amine (3S)-N-[(2-ethylthiazol-4-yl)met…

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) 0.47 0.42 -15.2 1 4 0 59 260.384 4 ↓
Mid Mid (pH 6-8) 0.47 1.58 -57.69 2 4 1 64 261.392 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3R)-1,1-dioxothiolan-3-yl]-[(2-isopropylthiazol-4-yl)methyl]amino]acetic 2-[[(3R)-1,1-dioxothiolan-3-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) -0.47 4.64 -47.57 1 6 0 92 332.447 6 ↓
Hi High (pH 8-9.5) -0.47 2.93 -57.65 0 6 -1 90 331.439 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(2-isopropylthiazol-4-yl)methyl]amino]acetic 2-[[(3S)-1,1-dioxothiolan-3-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) -0.47 4.68 -49.21 1 6 0 92 332.447 6 ↓
Hi High (pH 8-9.5) -0.47 2.47 -58.88 0 6 -1 90 331.439 6 ↓

Parameters Provided:

ring.id = 15199
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 = 15199 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15199&filter.purchasability=annotated

Embed Link to Results