UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,2S)-2-amino-N-[[(2S)-tetrahy…

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 2.26 -39.49 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,2R)-2-amino-N-[[(2S)-tetrahy…

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 2.38 -36.76 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,2S)-2-amino-N-[[(2S)-tetrahy…

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 2.38 -35.4 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,2R)-2-amino-N-[[(2S)-tetrahy…

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 2.25 -37.62 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[[(2S)-tetrahy…

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) 0.71 2.2 -45.42 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-[[(2R)-tetrahy…

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) 0.71 2.26 -44.89 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-[[(2S)-tetrahy…

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) 0.71 2.02 -39.51 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-[[(2R)-tetrahy…

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) 0.71 2.08 -39.25 4 4 1 66 241.355 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-methyl-N-[[(2S…

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) 0.96 4.83 -46.71 3 4 1 57 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1R,3S)-3-amino-N-methyl-N-[[(2R…

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) 0.96 4.25 -45.46 3 4 1 57 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-methyl-N-[[(2S…

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) 0.96 4.28 -39.38 3 4 1 57 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide (1S,3S)-3-amino-N-methyl-N-[[(2R…

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) 0.96 3.98 -39.01 3 4 1 57 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[methyl-[[(2S)-tetrahy…

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) 1.94 7.79 -61.35 0 5 -1 70 282.36 4 ↓
Lo Low (pH 4.5-6) 1.94 6.2 -12.49 1 5 0 67 283.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[methyl-[[(2R)-tetrahy…

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) 1.94 7.3 -56.83 0 5 -1 70 282.36 4 ↓
Lo Low (pH 4.5-6) 1.94 5.83 -10.23 1 5 0 67 283.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-[[(2S)-tetrahydropyran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[methyl-[[(2S)-tetrahy…

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) 1.94 8.38 -64.36 0 5 -1 70 282.36 4 ↓
Lo Low (pH 4.5-6) 1.94 6.39 -13.6 1 5 0 67 283.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-[[(2R)-tetrahydropyran-2-yl]methyl]carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[methyl-[[(2R)-tetrahy…

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) 1.94 8.2 -60.75 0 5 -1 70 282.36 4 ↓
Lo Low (pH 4.5-6) 1.94 6.17 -11.3 1 5 0 67 283.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-methyl-N-[[(2S)-tetrah…

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 4.83 -52.47 3 4 1 57 255.382 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide 4-amino-N-methyl-N-[[(2R)-tetrah…

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 4.25 -50.17 3 4 1 57 255.382 3 ↓

Analogs

19506550
19506550
19506552
19506552
36769974
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2S)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-methyl-N-[[(2S)-tetrah…

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) 1.93 4.59 -47.63 3 4 1 57 255.382 3 ↓
Mid Mid (pH 6-8) 1.93 4.33 -8.32 2 4 0 56 254.374 3 ↓

Analogs

19506550
19506550
19506552
19506552
36769974
36769974

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-[[(2R)-tetrahydropyran-2-yl]methyl]cyclohexanecarboxamide 1-amino-N-methyl-N-[[(2R)-tetrah…

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) 1.93 4.06 -44.57 3 4 1 57 255.382 3 ↓
Mid Mid (pH 6-8) 1.93 3.76 -5.5 2 4 0 56 254.374 3 ↓

Parameters Provided:

ring.id = 396571
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 = 396571 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=396571&filter.purchasability=annotated

Embed Link to Results