UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R,2R)-2-(aminomethyl)cycloheptyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[(1R,2R)-2-(aminomethyl)c…

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) 0.94 2.23 -138.6 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.94 0.77 -57.64 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R,2R)-2-(aminomethyl)cycloheptyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[(1R,2R)-2-(aminomethyl)c…

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) 0.94 1.86 -139.55 4 4 2 66 276.446 3 ↓
Mid Mid (pH 6-8) 0.94 -0.15 -62.77 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[1-(aminomethyl)cycloheptyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-N-[1-(aminomethyl)cyclohept…

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) 1.15 0.53 -59.41 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 1.15 1.94 -144.73 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[1-(aminomethyl)cycloheptyl]-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-N-[1-(aminomethyl)cyclohept…

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) 1.15 0.25 -55.28 3 4 1 65 275.438 3 ↓
Lo Low (pH 4.5-6) 1.15 2.09 -146.43 4 4 2 66 276.446 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methyl-amino]cycloheptanecarbonitrile (1S,2R)-2-[[(3R)-1,1-dioxothiola…

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 2.36 -18.77 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.92 3.97 -59.69 1 4 1 62 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methyl-amino]cycloheptanecarbonitrile (1S,2R)-2-[[(3S)-1,1-dioxothiola…

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 2.42 -19.07 0 4 0 61 270.398 2 ↓
Mid Mid (pH 6-8) 1.92 4.12 -60.4 1 4 1 62 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(3R)-1,1-dioxothiola…

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) 1.68 2.28 -15.75 1 4 0 70 256.371 2 ↓
Mid Mid (pH 6-8) 1.68 3.13 -63.2 2 4 1 75 257.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cycloheptanecarbonitrile (1R,2R)-2-[[(3R)-1,1-dioxothiola…

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) 1.68 2.58 -14.84 1 4 0 70 256.371 2 ↓
Mid Mid (pH 6-8) 1.68 3.2 -57.69 2 4 1 75 257.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(3R)-1,1-dioxothiola…

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) 1.68 1.91 -14.1 1 4 0 70 256.371 2 ↓
Mid Mid (pH 6-8) 1.68 3.24 -57.21 2 4 1 75 257.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]cycloheptanecarbonitrile (1R,2S)-2-[[(3R)-1,1-dioxothiola…

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) 1.68 2.09 -15.38 1 4 0 70 256.371 2 ↓
Mid Mid (pH 6-8) 1.68 3.01 -63.16 2 4 1 75 257.379 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(3S)-3-methyl-1,1-di…

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) 2.12 2.46 -14.41 1 4 0 70 270.398 2 ↓
Mid Mid (pH 6-8) 2.12 3.11 -58.35 2 4 1 75 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2R)-2-[[(3R)-3-methyl-1,1-di…

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) 2.12 2.48 -17.45 1 4 0 70 270.398 2 ↓
Mid Mid (pH 6-8) 2.12 3.12 -59.06 2 4 1 75 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3S)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(3S)-3-methyl-1,1-di…

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) 2.12 2.84 -15.15 1 4 0 70 270.398 2 ↓
Mid Mid (pH 6-8) 2.12 3.39 -53.81 2 4 1 75 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[[(3R)-3-methyl-1,1-dioxo-thiolan-3-yl]amino]cycloheptanecarbonitrile (1S,2S)-2-[[(3R)-3-methyl-1,1-di…

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) 2.12 2.79 -15.39 1 4 0 70 270.398 2 ↓
Mid Mid (pH 6-8) 2.12 3.44 -53.7 2 4 1 75 271.406 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxo-thiolan-3-amine (3S)-3-(aminomethyl)-N-cyclohept…

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) 1.15 0.68 -59.48 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 1.15 2.32 -45.51 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 1.15 0.87 -10.8 2 4 0 63 274.43 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxo-thiolan-3-amine (3R)-3-(aminomethyl)-N-cyclohept…

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) 1.15 0.06 -63.2 3 4 1 65 275.438 3 ↓
Mid Mid (pH 6-8) 1.15 -0.25 -9.68 2 4 0 63 274.43 3 ↓
Mid Mid (pH 6-8) 1.15 1.83 -47.2 3 4 1 65 275.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carbonitrile (3S)-3-(cycloheptylamino)-1,1-di…

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) 1.88 1.69 -12.28 1 4 0 70 256.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carbonitrile (3R)-3-(cycloheptylamino)-1,1-di…

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) 1.88 1.59 -15.47 1 4 0 70 256.371 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carboxamide (3S)-3-(cycloheptylamino)-1,1-di…

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) 0.83 -0.33 -59.96 4 5 1 94 275.394 3 ↓
Mid Mid (pH 6-8) 0.83 -1.39 -14.48 3 5 0 89 274.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carboxamide (3R)-3-(cycloheptylamino)-1,1-di…

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) 0.83 -0.8 -58.45 4 5 1 94 275.394 3 ↓
Mid Mid (pH 6-8) 0.83 -1.36 -15.67 3 5 0 89 274.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carboxylic (3S)-3-(cycloheptylamino)-1,1-di…

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) -0.64 2.9 -39.44 2 5 0 91 275.37 3 ↓
Mid Mid (pH 6-8) -0.64 2.32 -43.44 1 5 -1 86 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-(cycloheptylamino)-1,1-dioxo-thiolane-3-carboxylic (3R)-3-(cycloheptylamino)-1,1-di…

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) -0.64 3.1 -39.93 2 5 0 91 275.37 3 ↓
Mid Mid (pH 6-8) -0.64 2.13 -51.84 1 5 -1 86 274.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.96 2.25 -14.68 1 5 0 72 289.397 4 ↓
Lo Low (pH 4.5-6) 1.96 3.26 -56.05 2 5 1 77 290.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 1.96 2.26 -12.02 1 5 0 72 289.397 4 ↓
Lo Low (pH 4.5-6) 1.96 3.23 -53.37 2 5 1 77 290.405 4 ↓

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) 2.34 3.18 -14.43 1 5 0 72 303.424 5 ↓
Mid Mid (pH 6-8) 2.34 4.17 -55.41 2 5 1 77 304.432 5 ↓

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) 2.34 3.06 -11.76 1 5 0 72 303.424 5 ↓
Mid Mid (pH 6-8) 2.34 4.23 -51.7 2 5 1 77 304.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-(cycloheptylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3S)-3-(cycloheptylamino)-1,1-d…

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) 1.47 -0.6 -54.96 3 4 1 71 262.395 3 ↓
Mid Mid (pH 6-8) 1.47 -0.91 -10.92 2 4 0 66 261.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-(cycloheptylamino)-1,1-dioxo-thiolan-3-yl]methanol [(3R)-3-(cycloheptylamino)-1,1-d…

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) 1.47 -0.51 -58.78 3 4 1 71 262.395 3 ↓
Mid Mid (pH 6-8) 1.47 -0.86 -10 2 4 0 66 261.387 3 ↓

Parameters Provided:

ring.id = 117387
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 = 117387 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117387&filter.purchasability=annotated

Embed Link to Results