UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[4-(2-aminoethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[[4-(2-aminoethyl)phenyl]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) 0.58 4.77 -52.67 3 5 1 80 282.323 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-(2-hydroxyethoxy)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[2-(2-hydroxyethoxy)ethyl]pyrr…

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) -0.74 -0.11 -14.17 1 6 0 81 236.227 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3-aminophenyl)methyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(3-aminophenyl)methyl]pyrrolo…

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 3.82 -11.29 2 5 0 78 253.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]thiophene-2-sul 5-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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) 1.22 2.48 -18.06 1 8 0 107 407.473 6 ↓
Hi High (pH 8-9.5) 1.22 2.05 -54.96 0 8 -1 109 406.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]thiophene-2-sul 5-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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) 1.22 2.52 -19.58 1 8 0 107 407.473 6 ↓
Hi High (pH 8-9.5) 1.22 2.11 -55.43 0 8 -1 109 406.465 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-thienylmethyl)thiophene-2-sulfonamide 5-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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) 2.15 4.36 -18.27 1 7 0 98 419.509 6 ↓
Hi High (pH 8-9.5) 2.15 3.95 -51.32 0 7 -1 100 418.501 6 ↓

Analogs

20935862
20935862
20935909
20935909

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(3-pyridylmethyl)benzenesulfonamide 2-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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 5.06 -18.28 1 8 0 111 426.429 6 ↓
Hi High (pH 8-9.5) 0.92 4.67 -48.99 0 8 -1 113 425.421 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S)-3-amino-1-ethyl-propyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1S)-3-amino-1-ethyl-propyl]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) -0.06 3.03 -46.64 3 5 1 80 234.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1R)-3-amino-1-ethyl-propyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1R)-3-amino-1-ethyl-propyl]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) -0.06 3.03 -46.64 3 5 1 80 234.279 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1H-indazol-3-yl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(1H-indazol-3-yl)pyrrolo[3,4-b…

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 4.85 -17.92 1 6 0 81 264.244 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 280 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 310 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 280 0.44 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 310 0.43 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 280 0.44 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 310 0.43 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) 0.13 1.06 -20.5 2 7 0 112 303.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 250 0.44 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 305 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 250 0.44 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 305 0.43 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 250 0.44 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 305 0.43 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) 0.15 0.32 -18.64 2 7 0 112 303.299 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)amino]benzenesulfonamide 4-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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 275 0.42 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 300 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 275 0.42 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 300 0.42 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 275 0.42 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 300 0.42 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) 0.15 -0.29 -20.19 3 8 0 124 318.314 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide 4-[(5,7-dioxopyrrolo[3,4-b]pyrid…

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 1040 0.38 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 42 0.47 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 42 0.47 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 1040 0.38 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 42 0.47 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 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) 0.29 0.92 -17.02 2 7 0 112 317.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide 4-[2-(5,7-dioxopyrrolo[3,4-b]pyr…

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 845 0.37 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 54 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 845 0.37 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.49 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.44 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 845 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.49 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.44 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) 0.50 1.68 -17.7 2 7 0 112 331.353 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 540 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 46 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 540 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 46 0.47 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 540 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 46 0.47 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) 0.27 0.54 -20.21 2 7 0 112 321.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-chloro-4-(5,7-dioxopyrrolo[3,4…

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 620 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 44 0.47 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 620 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 44 0.47 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 620 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 44 0.47 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 79 0.45 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) 0.78 1.23 -19.3 2 7 0 112 337.744 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide 3-bromo-4-(5,7-dioxopyrrolo[3,4-…

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 605 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 31 0.48 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 75 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 605 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 31 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 75 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 605 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 31 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 75 0.45 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) 0.92 1.41 -19.22 2 7 0 112 382.195 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodo-benzenesulfonamide 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 610 0.40 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 33 0.48 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 610 0.40 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 33 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.46 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 610 0.40 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 33 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 70 0.46 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) 1.19 1.96 -18.79 2 7 0 112 429.195 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dichloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide 4,5-dichloro-6-(5,7-dioxopyrrolo…

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 500 0.33 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 12 0.41 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 69 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 500 0.33 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.41 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 69 0.37 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 500 0.33 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 12 0.41 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 69 0.37 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) 0.22 -2.8 -21.57 4 10 0 172 451.269 3 ↓
Hi High (pH 8-9.5) 0.22 -2.34 -55.55 3 10 -1 170 450.261 3 ↓
Hi High (pH 8-9.5) 0.22 -2.31 -51.93 3 10 -1 170 450.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide 4-chloro-6-(5,7-dioxopyrrolo[3,4…

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 600 0.34 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 9 0.43 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 60 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 600 0.34 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.43 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 60 0.39 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 600 0.34 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 9 0.43 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 60 0.39 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) -0.38 -3.45 -21.82 4 10 0 172 416.824 3 ↓
Hi High (pH 8-9.5) -0.38 -3.12 -57.44 3 10 -1 170 415.816 3 ↓
Hi High (pH 8-9.5) -0.38 -3.1 -53.79 3 10 -1 170 415.816 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide 3-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 18 0.43 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
CAH4-12-E Carbonic Anhydrase IV (cluster #12 Of 16), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 18 0.43 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.48 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 10 0.45 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 18 0.43 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 3 0.48 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 10 0.45 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) -1.23 -2.8 -24.76 3 11 0 167 382.383 5 ↓
Mid Mid (pH 6-8) -1.23 -2.32 -57.36 2 11 -1 165 381.375 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-1,3-benzothiazole-2-sulfonamide 6-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 12 0.46 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4 0.49 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.47 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 12 0.46 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4 0.49 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 9 0.47 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) 0.88 -0.4 -16.72 2 8 0 125 360.376 2 ↓
Hi High (pH 8-9.5) 0.88 0.09 -51.62 1 8 -1 123 359.368 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[[4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]phenyl]sulfonylamino]phenyl]acetamide N-[4-[[4-[(5,7-dioxopyrrolo[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) 1.58 4.78 -24.58 2 9 0 127 450.476 6 ↓
Mid Mid (pH 6-8) 1.58 4.81 -64.4 1 9 -1 129 449.468 6 ↓

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) 2.33 10.47 -26.05 0 9 0 111 482.493 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[2-[4-(2,6-dichlorophenyl)sulf…

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) 1.41 5.59 -23.61 0 9 0 110 483.333 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,2,3,4-tetrahydroisoquinolin-7-yl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(1,2,3,4-tetrahydroisoquinolin…

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) 1.01 4.08 -12.14 1 5 0 64 279.299 1 ↓
Mid Mid (pH 6-8) 1.01 5.45 -48.77 2 5 1 69 280.307 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(1,2,3,4-tetrahydroquinolin-7-yl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(1,2,3,4-tetrahydroquinolin-7-…

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) 1.83 5.35 -12.68 1 5 0 64 279.299 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-5-iodo-benzoic 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 2.07 7.6 -60.56 0 6 -1 92 393.116 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-bromo-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 3-bromo-2-(5,7-dioxopyrrolo[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) 1.98 7.52 -63.03 0 6 -1 92 346.116 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 5-amino-2-(5,7-dioxopyrrolo[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) 0.06 4.38 -66.53 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 4-amino-2-(5,7-dioxopyrrolo[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) 0.27 4.38 -67.86 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-amino-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic 3-amino-4-(5,7-dioxopyrrolo[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) 0.81 4.39 -56.77 2 7 -1 118 282.235 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2S)-2-amino-2-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(2S)-2-amino-2-phenyl-ethyl]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) -0.89 4.37 -42.56 3 5 1 80 268.296 3 ↓
Mid Mid (pH 6-8) -0.89 3.97 -10.3 2 5 0 78 267.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(2R)-2-amino-2-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(2R)-2-amino-2-phenyl-ethyl]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) -0.89 4.36 -40.26 3 5 1 80 268.296 3 ↓
Mid Mid (pH 6-8) -0.89 4.03 -9.77 2 5 0 78 267.288 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxylic 5-(5,7-dioxopyrrolo[3,4-b]pyridi…

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 4.11 -55.79 0 7 -1 105 268.208 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S)-2-hydroxy-1-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1S)-2-hydroxy-1-phenyl-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) 0.95 5.04 -13.66 1 5 0 72 268.272 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1R)-2-hydroxy-1-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1R)-2-hydroxy-1-phenyl-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) 0.95 5.03 -13.79 1 5 0 72 268.272 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzoic 4-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 1.49 6.15 -53.35 0 6 -1 92 285.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-amino-1,1-dimethyl-ethyl)pyrrolo[3,4-b]pyridine-5,7-dione 6-(2-amino-1,1-dimethyl-ethyl)py…

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 1.41 -47.14 3 5 1 80 220.252 2 ↓
Hi High (pH 8-9.5) -0.39 1.67 -9.67 2 5 0 78 219.244 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1S)-1-(p-tolyl)propyl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 1.11 6.81 -16.96 1 6 0 81 337.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1R)-1-(p-tolyl)propyl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 1.11 6.81 -16.85 1 6 0 81 337.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide N-[(1S)-1-(4-chlorophenyl)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) 1.74 6.04 -17.71 1 6 0 81 343.77 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide N-[(1R)-1-(4-chlorophenyl)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) 1.74 6.04 -17.61 1 6 0 81 343.77 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1S)-tetralin-1-yl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 0.56 6.37 -19.07 1 6 0 81 335.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1R)-tetralin-1-yl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 0.56 6.38 -18.66 1 6 0 81 335.363 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide N-(3-chloro-4-fluoro-phenyl)-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) 1.57 5.13 -20.64 1 6 0 81 333.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1R)-5-fluoroindan-1-yl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 1.09 5.99 -19.31 1 6 0 81 339.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-[(1S)-5-fluoroindan-1-yl]acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 1.09 5.94 -19.4 1 6 0 81 339.326 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(2-pyrazol-1-yl-3-pyridyl)acetamide 2-(5,7-dioxopyrrolo[3,4-b]pyridi…

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) 0.00 5.63 -19.82 1 9 0 112 348.322 4 ↓
Hi High (pH 8-9.5) 0.19 4.07 -58.72 0 9 -1 118 347.314 4 ↓

Parameters Provided:

ring.id = 32948
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 = 32948 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32948&filter.purchasability=annotated

Embed Link to Results