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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 6-[[4-(2-aminoethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[[4-(2-aminoethyl)phenyl]methy…

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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

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

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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

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

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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

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Popular Name: 6-[(1S)-2-hydroxy-1-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1S)-2-hydroxy-1-phenyl-ethyl…

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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

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Popular Name: 6-[(1R)-2-hydroxy-1-phenyl-ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1R)-2-hydroxy-1-phenyl-ethyl…

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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

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Popular Name: 6-[(1S)-1-(4-bromophenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1S)-1-(4-bromophenyl)ethyl]p…

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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) 2.77 7.46 -11.22 0 4 0 52 331.169 2 ↓

Analogs

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Popular Name: 6-[(1R)-1-(4-bromophenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1R)-1-(4-bromophenyl)ethyl]p…

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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) 2.77 7.03 -10.81 0 4 0 52 331.169 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1S)-1-(3-bromophenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1S)-1-(3-bromophenyl)ethyl]p…

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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) 2.74 7.46 -10.8 0 4 0 52 331.169 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(1R)-1-(3-bromophenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione 6-[(1R)-1-(3-bromophenyl)ethyl]p…

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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) 2.74 7.02 -9.97 0 4 0 52 331.169 2 ↓

Parameters Provided:

ring.id = 32947
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 = 32947 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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