UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,4R)-2,4-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R,4R)-2,4-dimethylc…

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) 2.32 6.22 -55.07 2 3 1 51 308.467 2 ↓
Mid Mid (pH 6-8) 2.32 5.9 -11 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,4S)-2,4-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R,4S)-2,4-dimethylc…

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) 2.32 5.81 -60.82 2 3 1 51 308.467 2 ↓
Mid Mid (pH 6-8) 2.32 5.37 -10.8 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,4R)-2,4-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R,4R)-2,4-dimethylc…

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) 2.32 6.64 -57.23 2 3 1 51 308.467 2 ↓
Mid Mid (pH 6-8) 2.32 5.74 -11.48 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R,4S)-2,4-dimethylc…

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) 2.32 6.41 -57.34 2 3 1 51 308.467 2 ↓
Mid Mid (pH 6-8) 2.32 5.51 -11.53 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-cyclohexyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-cyclohexyl-1,1-dioxo-3,4-…

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) 2.08 5.35 -57.68 2 3 1 51 280.413 2 ↓
Hi High (pH 8-9.5) 2.08 4.68 -11.18 1 3 0 46 279.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-cyclohexyl-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-cyclohexyl-1,1-dioxo-3,4-…

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) 2.08 4.73 -61.32 2 3 1 51 280.413 2 ↓
Hi High (pH 8-9.5) 2.08 4.16 -10.94 1 3 0 46 279.405 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-(4-methylcyclohexyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-(4-methylcyclohexyl)-1,1-…

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) 1.85 5.13 -62.34 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 1.85 4.57 -10.92 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-(4-methylcyclohexyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-(4-methylcyclohexyl)-1,1-…

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) 1.85 5.1 -62.46 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 1.85 5.08 -11.41 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol 4-[[(4R)-1,1-dioxo-3,4-dihydro-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) 0.46 2.15 -57.89 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.46 1.47 -13.33 2 4 0 66 295.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol 4-[[(4S)-1,1-dioxo-3,4-dihydro-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) 0.46 1.39 -66.83 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.46 0.82 -13.2 2 4 0 66 295.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R)-2-methylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R)-2-methylcyclohex…

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) 2.32 5.22 -60.18 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 2.32 4.77 -10.91 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-methylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2S)-2-methylcyclohex…

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) 2.32 5.38 -59.36 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 2.32 4.72 -10.85 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-methylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R)-2-methylcyclohex…

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) 2.32 6.03 -56.37 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 2.32 5.13 -11.48 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-methylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2S)-2-methylcyclohex…

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) 2.32 5.82 -56.8 2 3 1 51 294.44 2 ↓
Hi High (pH 8-9.5) 2.32 4.84 -11.55 1 3 0 46 293.432 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R,3R)-2,3-dimethylc…

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) 2.56 5.69 -60.66 2 3 1 51 308.467 2 ↓
Hi High (pH 8-9.5) 2.56 5.25 -10.78 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R,3S)-2,3-dimethylc…

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) 2.56 6.09 -55.28 2 3 1 51 308.467 2 ↓
Hi High (pH 8-9.5) 2.56 5.8 -10.98 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R,3R)-2,3-dimethylc…

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) 2.56 6.27 -56.74 2 3 1 51 308.467 2 ↓
Hi High (pH 8-9.5) 2.56 5.38 -11.53 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R,3S)-2,3-dimethylc…

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) 2.56 6.5 -57.1 2 3 1 51 308.467 2 ↓
Hi High (pH 8-9.5) 2.56 5.61 -11.41 1 3 0 46 307.459 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2R)-2-ethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2R)-2-ethylcyclohexy…

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) 2.82 6.23 -55.73 2 3 1 51 308.467 3 ↓
Hi High (pH 8-9.5) 2.82 5.92 -10.92 1 3 0 46 307.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S,2S)-2-ethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S,2S)-2-ethylcyclohexy…

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) 2.82 6.03 -60.1 2 3 1 51 308.467 3 ↓
Hi High (pH 8-9.5) 2.82 5.34 -10.79 1 3 0 46 307.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2R)-2-ethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2R)-2-ethylcyclohexy…

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) 2.82 6.65 -57.33 2 3 1 51 308.467 3 ↓
Hi High (pH 8-9.5) 2.82 5.8 -11.53 1 3 0 46 307.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R,2S)-2-ethylcyclohexyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R,2S)-2-ethylcyclohexy…

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) 2.82 6.87 -54.94 2 3 1 51 308.467 3 ↓
Hi High (pH 8-9.5) 2.82 5.99 -11.5 1 3 0 46 307.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol (1S,3R)-3-[[(4R)-1,1-dioxo-3,4-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) 0.69 2 -60.33 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.69 1.34 -13.61 2 4 0 66 295.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-[[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol (1S,3R)-3-[[(4S)-1,1-dioxo-3,4-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) 0.69 1.38 -61.96 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.69 0.82 -13.17 2 4 0 66 295.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol (1S,3S)-3-[[(4R)-1,1-dioxo-3,4-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) 0.69 1.5 -60.51 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.69 1.5 -12.19 2 4 0 66 295.404 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-[[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]amino]cyclohexanol (1S,3S)-3-[[(4S)-1,1-dioxo-3,4-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) 0.69 2.15 -56.31 3 4 1 71 296.412 2 ↓
Hi High (pH 8-9.5) 0.69 1.07 -12.69 2 4 0 66 295.404 2 ↓

Parameters Provided:

ring.id = 524276
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 = 524276 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=524276&filter.purchasability=annotated

Embed Link to Results