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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 1000 0.27 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) 3.87 1.02 -14.79 0 11 0 150 495.45 9 ↓

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 680 0.29 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 680 0.29 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) 3.91 1.57 -14.2 0 9 0 124 471.431 7 ↓

Analogs

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Popular Name: 2,2-dimethylpropanoyloxymethyl 2,2-dimethylpropanoyloxymethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CEL2A-2-E Elastase 2A (cluster #2 Of 2), Eukaryotic Eukaryotes 490 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CEL2A_PIG P08419 Elastase 2A, Pig 490 0.26 Binding ≤ 1μM
CEL2A_PIG P08419 Elastase 2A, Pig 2100 0.23 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) 2.30 4.05 -19.16 0 11 0 150 517.578 9 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(2,2-dihydroxyethyl)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane- (2S,5R,6R)-6-(2,2-dihydroxyethyl…

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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) -3.30 -3.92 -52.33 2 8 -1 135 292.289 3 ↓

Analogs

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Popular Name: (2S,5R,6R)-3,3-dimethyl-6-[(5-methyl-3-phenyl-isoxazole-4-carbonyl)amino]-4,4,7-trioxo-4$l^{6}-thia- (2S,5R,6R)-3,3-dimethyl-6-[(5-me…

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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) -1.54 3.42 -51.27 1 10 -1 150 432.434 4 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(carboxymethylamino)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane- (2S,5R,6R)-6-(carboxymethylamino…

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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) -4.44 -0.34 -103.99 1 9 -2 147 304.28 4 ↓
Mid Mid (pH 6-8) -4.44 0.42 -73.78 2 9 -1 151 305.288 4 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(3-hydroxypropyl)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-c (2S,5R,6R)-6-(3-hydroxypropyl)-3…

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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) -2.37 -1.52 -53.06 1 7 -1 115 290.317 4 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-ca (2S,5R,6R)-6-(2-hydroxyethyl)-3,…

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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) -2.64 -2.3 -53.15 1 7 -1 115 276.29 3 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-[(allyloxycarbonylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2 (2S,5R,6R)-6-[(allyloxycarbonyla…

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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) -1.78 -0.58 -54.28 1 9 -1 133 345.353 6 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-c (2S,5R,6R)-6-(formamidomethyl)-3…

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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) -3.11 -2.21 -56.74 1 8 -1 124 289.289 3 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicycl (2S,5R,6R)-6-[(2,2-dimethylpropa…

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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) -1.14 0.57 -55.58 1 8 -1 124 345.397 4 ↓

Analogs

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Popular Name: (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[[(2-phenylacetyl)amino]methyl]-4$l^{6}-thia-1-azabicyclo[3.2 (2S,5R,6R)-3,3-dimethyl-4,4,7-tr…

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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) -1.37 2.32 -57.53 1 8 -1 124 379.414 5 ↓

Analogs

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Popular Name: (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4$l^{6}-thia-1-azabicy (2S,5R,6R)-3,3-dimethyl-4,4,7-tr…

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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) 0.43 -3.46 -95.69 0 9 -2 143 392.333 5 ↓
Mid Mid (pH 6-8) 0.43 -3.19 -54.64 1 9 -1 141 393.341 5 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxo-ethyl]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2. (2S,5R,6R)-6-[2-(hydroxyamino)-2…

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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) -3.22 -2.68 -60.41 2 9 -1 144 305.288 3 ↓
Hi High (pH 8-9.5) -3.22 -1.47 -113.5 1 9 -2 147 304.28 3 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-car (2S,5R,6R)-6-(carboxymethyl)-3,3…

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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 0.94 -106.91 0 8 -2 135 289.265 3 ↓

Analogs

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Popular Name: (2S,5R,6R)-6-[(1R)-1-hydroxy-2-oxo-2-pyrrolidin-1-yl-ethyl]-3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1 (2S,5R,6R)-6-[(1R)-1-hydroxy-2-o…

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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) -3.17 0.17 -48.95 1 9 -1 135 359.38 3 ↓

Parameters Provided:

ring.id = 13028
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 = 13028 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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