UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6R)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4R,6R)-4-ethylamino-6-(3-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 10μM

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 -1.8 -74.78 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.37 -50.85 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6R)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4S,6R)-4-ethylamino-6-(3-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 10μM

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 -1.72 -73.87 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.24 -54.89 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,6S)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4R,6S)-4-ethylamino-6-(3-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 10μM

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 -1.73 -74.62 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.46 -51.8 2 7 -1 113 381.521 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S,6S)-4-ethylamino-6-(3-methoxypropyl)-7,7-dioxo-5,6-dihydro-4H-thieno[5,4-b]thiopyran-2-sulfonami (4S,6S)-4-ethylamino-6-(3-methox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 45 0.45 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 51 0.44 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.52 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 45 0.45 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 51 0.44 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 51 0.44 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 2.8 0.52 Binding ≤ 10μM

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 -1.73 -72.81 4 7 1 120 383.537 7 ↓
Hi High (pH 8-9.5) -0.04 -2.22 -54.09 2 7 -1 113 381.521 7 ↓

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) 0.50 2.49 -15.71 1 5 0 72 301.339 4 ↓
Lo Low (pH 4.5-6) 0.50 3.11 -58.22 2 5 1 77 302.347 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) 0.50 2.98 -16.24 1 5 0 72 301.339 4 ↓
Lo Low (pH 4.5-6) 0.50 3.76 -60.58 2 5 1 77 302.347 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) 0.98 2.83 -15.32 1 5 0 72 315.366 4 ↓
Lo Low (pH 4.5-6) 0.98 3.02 -61.66 2 5 1 77 316.374 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) 0.98 3.24 -15.87 1 5 0 72 315.366 4 ↓
Lo Low (pH 4.5-6) 0.98 3.21 -63.18 2 5 1 77 316.374 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(5-methylpyrazin-2-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(5-methylpyrazin-2-yl)me…

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 1.7 -16.84 1 5 0 72 303.387 3 ↓
Lo Low (pH 4.5-6) 0.32 2.88 -66 2 5 1 77 304.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(5-methylpyrazin-2-yl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(5-methylpyrazin-2-yl)me…

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 2.05 -17.01 1 5 0 72 303.387 3 ↓
Lo Low (pH 4.5-6) 0.32 2.89 -64.65 2 5 1 77 304.395 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-fluoro-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-6-fluoro-1,1-dioxo-N-[(1S)-…

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) 1.86 4.4 -11.81 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 4.95 -61.79 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-fluoro-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4R)-6-fluoro-1,1-dioxo-N-[(1R)-…

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) 1.86 4.54 -13.03 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 5.59 -60.62 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-6-fluoro-1,1-dioxo-N-[(1S)-…

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) 1.86 4.89 -12.46 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 5.59 -60.82 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-1,1-dioxo-N-[(1R)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-6-fluoro-1,1-dioxo-N-[(1R)-…

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) 1.86 4.99 -13.49 1 3 0 46 325.43 3 ↓
Mid Mid (pH 6-8) 1.86 4.96 -61.73 2 3 1 51 326.438 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.72 4.33 -12.06 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 4.88 -61.64 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.72 4.47 -13.87 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 5.52 -60.39 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-1,1-dioxo-N-[(1S)-1-(3-thienyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (4S)-1,1-dioxo-N-[(1S)-1-(3-thie…

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) 1.72 4.82 -12.61 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 5.53 -60.42 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.72 4.92 -13.21 1 3 0 46 307.44 3 ↓
Mid Mid (pH 6-8) 1.72 4.89 -61.61 2 3 1 51 308.448 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(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) 0.18 2.94 -48.02 2 5 1 60 313.443 7 ↓
Hi High (pH 8-9.5) 0.18 0.51 -14.93 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 0.18 1.67 -61.62 2 5 1 63 313.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-N-(2-methoxyethyl)-N-methyl-ethane-1,2-diamine N'-[(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) 0.18 3.29 -52.81 2 5 1 60 313.443 7 ↓
Hi High (pH 8-9.5) 0.18 0.85 -13.17 1 5 0 59 312.435 7 ↓
Mid Mid (pH 6-8) 0.18 1.68 -61.33 2 5 1 63 313.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4R,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4R,6R)-6-methyl-7,7-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 10μM

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 1.83 -51.82 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.32 -103.67 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4S,6R)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4S,6R)-6-methyl-7,7-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 10μM

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 1.97 -59.92 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.45 -111.14 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4R,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4R,6S)-6-methyl-7,7-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 10μM

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 2.13 -56 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.62 -105.73 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]carbamoy 6-[ethyl-[(4S,6S)-6-methyl-7,7-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 400 0.30 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 17 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 400 0.30 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.39 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 17 0.36 Binding ≤ 10μM

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 1.83 -59.58 2 10 -1 168 472.546 5 ↓
Hi High (pH 8-9.5) 0.47 2.31 -111.11 1 10 -2 165 471.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3R)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(3R)-1,1-dioxothian-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 0.72 -22.01 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 1.39 -78.41 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3R)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(3R)-1,1-dioxothian-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 0.19 -22.14 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 0.79 -78.43 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(3S)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(3S)-1,1-dioxothian-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 0.74 -23 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 0.79 -78.4 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(3S)-1,1-dioxothian-3-yl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(3S)-1,1-dioxothian-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 0.28 -23.26 1 5 0 80 329.443 2 ↓
Mid Mid (pH 6-8) -0.04 1.39 -78.38 2 5 1 85 330.451 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-6-fluoro-1,1-dioxo-N-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-thiochromen-4-amine (4R)-6-fluoro-1,1-dioxo-N-(3,3,3…

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) 1.51 3.35 -13.56 1 3 0 46 311.3 4 ↓
Lo Low (pH 4.5-6) 1.51 4.17 -68.31 2 3 1 51 312.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-6-fluoro-1,1-dioxo-N-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-thiochromen-4-amine (4S)-6-fluoro-1,1-dioxo-N-(3,3,3…

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) 1.51 3.01 -15.46 1 3 0 46 311.3 4 ↓
Lo Low (pH 4.5-6) 1.51 4.17 -68.32 2 3 1 51 312.308 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.37 3.29 -13.88 1 3 0 46 293.31 4 ↓
Lo Low (pH 4.5-6) 1.37 4.1 -68.18 2 3 1 51 294.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.37 2.94 -15.71 1 3 0 46 293.31 4 ↓
Lo Low (pH 4.5-6) 1.37 4.1 -68.12 2 3 1 51 294.318 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1-Dioxido-3,4-dihydro-2h-thiochromen-4-ylamine hydrochloride 1,1-Dioxido-3,4-dihydro-2h-thioc…

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) -1.18 0.04 -13.44 2 3 0 60 197.259 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,1-Dioxido-3,4-dihydro-2h-thiochromen-4-ylamine hydrochloride 1,1-Dioxido-3,4-dihydro-2h-thioc…

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) -1.18 0.05 -12.15 2 3 0 60 197.259 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4R)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methylpyrazol-1-yl)acetamide N-[(4R)-1,1-dioxo-3,4-dihydro-2H…

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) -0.06 3.15 -23.94 1 6 0 81 319.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4S)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methylpyrazol-1-yl)acetamide N-[(4S)-1,1-dioxo-3,4-dihydro-2H…

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) -0.06 3.15 -23.27 1 6 0 81 319.386 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-2-cyclopropyl-1-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) 1.78 5.22 -58.85 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 4.67 -10.84 1 3 0 46 297.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-2-cyclopropyl-1-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) 1.78 5.92 -57.62 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 4.95 -11.09 1 3 0 46 297.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-2-cyclopropyl-1-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) 1.78 5.88 -56.95 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 5.17 -11.12 1 3 0 46 297.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-2-cyclopropyl-1-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) 1.78 5.24 -58.85 2 3 1 51 298.403 4 ↓
Mid Mid (pH 6-8) 1.78 5.07 -12.01 1 3 0 46 297.395 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-2-cyclopropyl-1-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) 1.64 5.21 -60.2 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 4.46 -11.07 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-2-cyclopropyl-1-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) 1.64 5.86 -57.38 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 4.89 -11.93 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-2-cyclopropyl-1-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) 1.64 5.81 -56.58 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 5.1 -11.36 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-2-cyclopropyl-1-methyl-ethyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-2-cyclopropyl-1-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) 1.64 5.23 -60.14 2 3 1 51 280.413 4 ↓
Mid Mid (pH 6-8) 1.64 5.16 -11.51 1 3 0 46 279.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1S)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1S)-1-(cyclopropylmethy…

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 6.27 -52.86 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 4.86 -10.35 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[(1R)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4R)-N-[(1R)-1-(cyclopropylmethy…

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 6.32 -55.8 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.52 -10.83 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1S)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1S)-1-(cyclopropylmethy…

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 6.5 -54.92 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.71 -10.89 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[(1R)-1-(cyclopropylmethyl)propyl]-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (4S)-N-[(1R)-1-(cyclopropylmethy…

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 6.26 -53.9 2 3 1 51 312.43 5 ↓
Mid Mid (pH 6-8) 2.32 5.09 -12.56 1 3 0 46 311.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.18 6.21 -53.11 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 4.79 -10.99 1 3 0 46 293.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.18 6.25 -55.82 2 3 1 51 294.44 5 ↓
Hi High (pH 8-9.5) 2.18 5.46 -11.8 1 3 0 46 293.432 5 ↓

Parameters Provided:

ring.id = 11784
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 = 11784 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11784&filter.purchasability=annotated

Embed Link to Results