UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5782323
5782323
6353341
6353341

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Popular Name: (3-pyrrolidin-2-ylideneaminosulfonylphenyl)carbamoylmethyl (3-pyrrolidin-2-ylideneaminosulf…

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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) 1.98 5.73 -24.33 2 8 0 114 381.454 9 ↓

Analogs

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Popular Name: (4aR,7aR)-2,6-diamino-7-(3-thienylmethyl)-1,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (4aR,7aR)-2,6-diamino-7-(3-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 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) -0.34 0.46 -43.97 6 6 1 105 264.334 2 ↓
Hi High (pH 8-9.5) -0.34 -0.42 -27.98 5 6 0 107 263.326 2 ↓
Hi High (pH 8-9.5) -0.34 0.5 -39.02 5 6 0 103 263.326 2 ↓

Analogs

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Popular Name: (4aS,7aR)-2,6-diamino-7-(3-thienylmethyl)-1,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (4aS,7aR)-2,6-diamino-7-(3-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 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) -0.34 0.36 -42.85 6 6 1 105 264.334 2 ↓
Hi High (pH 8-9.5) -0.34 -0.34 -34.23 5 6 0 107 263.326 2 ↓
Hi High (pH 8-9.5) -0.34 0.39 -35.18 5 6 0 103 263.326 2 ↓

Analogs

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Popular Name: (4aR,7aS)-2,6-diamino-7-(3-thienylmethyl)-1,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (4aR,7aS)-2,6-diamino-7-(3-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 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) -0.34 -0.62 -41.54 6 6 1 105 264.334 2 ↓
Hi High (pH 8-9.5) -0.34 0.51 -26.7 5 6 0 107 263.326 2 ↓
Hi High (pH 8-9.5) -0.34 -0.58 -32.67 5 6 0 103 263.326 2 ↓

Analogs

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Popular Name: (4aS,7aS)-2,6-diamino-7-(3-thienylmethyl)-1,4a,5,7a-tetrahydropyrrolo[3,2-d]pyrimidin-4-one (4aS,7aS)-2,6-diamino-7-(3-thien…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PNPH-1-E Purine-nucleoside Phosphorylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 Binding ≤ 1μM
PNPH_BOVIN P55859 Purine Nucleoside Phosphorylase, Bovin 0.63 0.72 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) -0.34 0.17 -46.93 6 6 1 105 264.334 2 ↓
Hi High (pH 8-9.5) -0.34 0.21 -47.69 5 6 0 103 263.326 2 ↓
Hi High (pH 8-9.5) -0.34 -0.82 -34.81 5 6 0 107 263.326 2 ↓

Analogs

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Popular Name: 1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidin-2-imine 1-[(2-methylpyrimidin-4-yl)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) 0.22 4.47 -31.87 2 4 1 55 191.258 2 ↓

Analogs

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Popular Name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-imine 1-[(3-methyl-1,2,4-oxadiazol-5-y…

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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) -0.10 1.99 -35.79 2 5 1 68 181.219 2 ↓

Analogs

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Popular Name: 1-[(3-methylisoxazol-5-yl)methyl]pyrrolidin-2-imine 1-[(3-methylisoxazol-5-yl)methyl…

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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) 0.77 4.28 -34.39 2 4 1 55 180.231 2 ↓

Analogs

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Popular Name: 3-(2-iminopyrrolidin-1-yl)-N,N-dimethyl-propanamide 3-(2-iminopyrrolidin-1-yl)-N,N-d…

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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) -0.40 3.75 -34 2 4 1 49 184.263 3 ↓

Analogs

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Popular Name: 1-[(2S)-2-(1-piperidyl)propyl]pyrrolidin-2-imine 1-[(2S)-2-(1-piperidyl)propyl]py…

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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) 1.69 6.89 -88.97 3 3 2 33 211.353 3 ↓
Hi High (pH 8-9.5) 1.69 4.7 -28.39 2 3 1 32 210.345 3 ↓

Analogs

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Popular Name: 1-[(2R)-2-(1-piperidyl)propyl]pyrrolidin-2-imine 1-[(2R)-2-(1-piperidyl)propyl]py…

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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) 1.69 7.15 -90.11 3 3 2 33 211.353 3 ↓
Hi High (pH 8-9.5) 1.69 5.42 -27.64 2 3 1 32 210.345 3 ↓

Analogs

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Popular Name: 1-[(4-ethylcyclohexyl)methyl]pyrrolidin-2-imine 1-[(4-ethylcyclohexyl)methyl]pyr…

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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 7.57 -28.43 2 2 1 29 209.357 3 ↓

Analogs

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Popular Name: 3-(2-iminopyrrolidin-1-yl)-N-[(1R)-1-methylpropyl]propanamide 3-(2-iminopyrrolidin-1-yl)-N-[(1…

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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) 1.01 4.41 -33.18 3 4 1 58 212.317 5 ↓

Analogs

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Popular Name: 3-(2-iminopyrrolidin-1-yl)-N-[(1S)-1-methylpropyl]propanamide 3-(2-iminopyrrolidin-1-yl)-N-[(1…

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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) 1.01 4.41 -33.22 3 4 1 58 212.317 5 ↓

Analogs

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Popular Name: 3-(2-iminopyrrolidin-1-yl)-N-methyl-propanamide 3-(2-iminopyrrolidin-1-yl)-N-met…

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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) -0.20 1.8 -33.87 3 4 1 58 170.236 3 ↓

Analogs

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Popular Name: N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-isopropyl-thiophene-2-carboxamide N-[3-(3,4-dihydro-2H-pyrrol-5-yl…

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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) 3.06 5.77 -22.06 2 6 0 88 391.518 5 ↓

Analogs

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Popular Name: N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethyl-thiophene-2-carboxamide N-[3-(3,4-dihydro-2H-pyrrol-5-yl…

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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) 2.94 5.24 -21.83 2 6 0 88 377.491 5 ↓

Analogs

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Popular Name: 1-methyl-N-(4-pyridyl)pyrrolidin-2-imine 1-methyl-N-(4-pyridyl)pyrrolidin…

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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) 1.08 -0.53 -7.34 0 3 0 28 175.235 1 ↓
Lo Low (pH 4.5-6) 1.08 -0.42 -30.97 1 3 1 30 176.243 1 ↓

Analogs

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Popular Name: 2-fluoro-6-(2-iminopyrrolidin-1-yl)benzonitrile 2-fluoro-6-(2-iminopyrrolidin-1-…

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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) 1.94 6.78 -11.92 1 3 0 51 203.22 1 ↓
Mid Mid (pH 6-8) 1.94 6.69 -35 2 3 1 53 204.228 1 ↓

Analogs

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Popular Name: 1-(1,1-dioxothian-4-yl)pyrrolidin-2-imine 1-(1,1-dioxothian-4-yl)pyrrolidi…

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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) 0.21 2.04 -44.89 2 4 1 63 217.314 1 ↓

Analogs

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Popular Name: 2-(2-cyanophenyl)sulfanyl-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]benzamide 2-(2-cyanophenyl)sulfanyl-N-[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) 3.83 9.09 -29.73 2 7 0 111 476.583 6 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-2-methyl-5-nitro-benzenesulfonamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 2.41 4.29 -54.25 1 10 -1 153 437.479 6 ↓
Mid Mid (pH 6-8) 2.41 3.88 -22.56 2 10 0 151 438.487 6 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]naphthalene-2-sulfonamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 3.26 5.61 -24.96 2 7 0 105 429.523 5 ↓
Hi High (pH 8-9.5) 3.26 5.68 -51.21 1 7 -1 107 428.515 5 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-4-methyl-benzenesulfonamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 2.52 4.01 -23.36 2 7 0 105 393.49 5 ↓
Hi High (pH 8-9.5) 2.52 4.08 -49.15 1 7 -1 107 392.482 5 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-3,4-dimethyl-benzenesulfonamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 2.90 4.68 -23.49 2 7 0 105 407.517 5 ↓
Hi High (pH 8-9.5) 2.90 4.75 -50.28 1 7 -1 107 406.509 5 ↓

Analogs

13058306
13058306

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-4-isopropyl-benzenesulfonamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 3.59 5.29 -22.97 2 7 0 105 421.544 6 ↓
Hi High (pH 8-9.5) 3.59 5.36 -48.61 1 7 -1 107 420.536 6 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-2-(9-oxoacridin-10-yl)acetamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 2.02 8.25 -29.72 2 8 0 110 474.542 5 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-2,5-dimethyl-1-(o-tolyl)pyrrole-3-carboxamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 3.44 9.69 -23.45 2 7 0 93 450.564 5 ↓

Analogs

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Popular Name: 5-chloro-N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-2-nitro-benzamide 5-chloro-N-[3-(4,5-dihydro-3H-py…

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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) 2.76 6.62 -27.36 2 9 0 133 422.85 5 ↓

Analogs

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Popular Name: 2-[(4-allyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(pyrrolidin-2-ylideneamino)sulfonylphenyl]acetamide 2-[(4-allyl-1,2,4-triazol-3-yl)s…

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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) 1.20 6.69 -27.46 2 9 0 118 420.52 8 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-2-phenyl-5-(2-thienyl)pyrazole-3-carboxamide N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 3.62 8.5 -19.56 2 8 0 105 491.598 6 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-pyrrol-2-yl)-3-[(2-hydroxy-5-nitro-phenyl)methyleneamino]benzenesulfonamide N-(4,5-dihydro-3H-pyrrol-2-yl)-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) 2.72 5.66 -46.49 1 9 -1 140 387.397 5 ↓
Lo Low (pH 4.5-6) 2.72 4.87 -26.83 2 9 0 137 388.405 5 ↓

Analogs

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Popular Name: 3-[(5-chloro-2-hydroxy-phenyl)methyleneamino]-N-(4,5-dihydro-3H-pyrrol-2-yl)benzenesulfonamide 3-[(5-chloro-2-hydroxy-phenyl)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) 3.44 4.25 -16.63 2 6 0 91 377.853 4 ↓
Hi High (pH 8-9.5) 3.44 5.02 -56.36 1 6 -1 94 376.845 4 ↓
Lo Low (pH 4.5-6) 3.44 4.74 -43.14 3 6 1 93 378.861 4 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-pyrrol-2-yl)-3-[(2-hydroxy-1-naphthyl)methyleneamino]benzenesulfonamide N-(4,5-dihydro-3H-pyrrol-2-yl)-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) 3.94 5.88 -19.65 2 6 0 91 393.468 4 ↓
Hi High (pH 8-9.5) 3.94 6.65 -64.5 1 6 -1 94 392.46 4 ↓
Lo Low (pH 4.5-6) 3.94 6.36 -18.06 3 6 0 93 394.476 4 ↓

Analogs

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Popular Name: [2-oxo-2-[[3-(pyrrolidin-2-ylideneamino)sulfonylphenyl]amino]ethyl] [2-oxo-2-[[3-(pyrrolidin-2-ylide…

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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) 2.55 8.15 -30.91 2 9 0 127 500.602 10 ↓

Analogs

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Popular Name: N-[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxo-pyridazine-3-car N-[3-(4,5-dihydro-3H-pyrrol-2-yl…

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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) 2.27 7.51 -34.62 2 9 0 123 469.498 5 ↓

Analogs

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Popular Name: (2S)-4-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-2-methyl-4-oxo-2-phenyl-butanoic (2S)-4-[[3-(4,5-dihydro-3H-pyrro…

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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) 2.22 7.67 -78.92 2 8 -1 128 428.49 7 ↓

Analogs

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Popular Name: (2R)-4-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-2-methyl-4-oxo-2-phenyl-butanoic (2R)-4-[[3-(4,5-dihydro-3H-pyrro…

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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) 2.22 7.03 -85.63 2 8 -1 128 428.49 7 ↓

Analogs

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Popular Name: (1R,6S)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6S)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.65 -56.46 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 3.6 -22.78 3 8 0 125 391.449 5 ↓

Analogs

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Popular Name: (1S,6S)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6S)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.67 -59.69 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 4.2 -20.23 3 8 0 125 391.449 5 ↓

Analogs

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Popular Name: (1R,6R)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1R,6R)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.54 -77.34 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 4.21 -25.78 3 8 0 125 391.449 5 ↓

Analogs

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Popular Name: (1S,6R)-6-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic (1S,6R)-6-[[3-(4,5-dihydro-3H-py…

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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) 1.40 5.4 -54.86 2 8 -1 128 390.441 5 ↓
Lo Low (pH 4.5-6) 1.40 3.63 -18.09 3 8 0 125 391.449 5 ↓

Analogs

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Popular Name: 1-[2-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-2-oxo-ethyl]cyclopentane-1-carboxylic 1-[2-[[3-(4,5-dihydro-3H-pyrrol-…

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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) 1.49 6.14 -66.2 2 8 -1 128 392.457 6 ↓
Lo Low (pH 4.5-6) 1.49 3.62 -29.71 3 8 0 125 393.465 6 ↓

Analogs

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Popular Name: 1-[2-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-2-oxo-ethyl]cyclohexane-1-carboxylic 1-[2-[[3-(4,5-dihydro-3H-pyrrol-…

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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) 1.99 5.9 -74.44 2 8 -1 128 406.484 6 ↓
Lo Low (pH 4.5-6) 1.99 4.78 -29.93 3 8 0 125 407.492 6 ↓

Analogs

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Popular Name: (2S)-4-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-4-oxo-2-phenyl-butanoic (2S)-4-[[3-(4,5-dihydro-3H-pyrro…

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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) 2.07 6.97 -66.04 2 8 -1 128 414.463 7 ↓

Analogs

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Popular Name: (2R)-4-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-4-oxo-2-phenyl-butanoic (2R)-4-[[3-(4,5-dihydro-3H-pyrro…

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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) 2.07 7.39 -71.69 2 8 -1 128 414.463 7 ↓

Analogs

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Popular Name: 1-[2-[[3-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]amino]-2-oxo-ethyl]cycloheptane-1-carboxylic 1-[2-[[3-(4,5-dihydro-3H-pyrrol-…

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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) 2.50 6.25 -73.23 2 8 -1 128 420.511 6 ↓
Lo Low (pH 4.5-6) 2.50 5.13 -29.07 3 8 0 125 421.519 6 ↓

Analogs

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Popular Name: 4-chloro-3-[[4-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic 4-chloro-3-[[4-(4,5-dihydro-3H-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) 2.62 3.91 -111.92 1 9 -2 147 455.901 6 ↓
Hi High (pH 8-9.5) 1.96 3.29 -95.67 2 9 -1 149 456.909 7 ↓
Mid Mid (pH 6-8) 2.62 3.88 -61.95 2 9 -1 145 456.909 6 ↓

Analogs

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Popular Name: 2-chloro-5-[[4-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic 2-chloro-5-[[4-(4,5-dihydro-3H-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) 2.28 3.69 -67.57 2 9 -1 145 456.909 6 ↓
Hi High (pH 8-9.5) 1.63 3.01 -103.78 2 9 -1 149 456.909 7 ↓
Mid Mid (pH 6-8) 2.28 3.73 -112.09 1 9 -2 147 455.901 6 ↓

Analogs

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Popular Name: 2,4-dichloro-5-[[4-(4,5-dihydro-3H-pyrrol-2-ylsulfamoyl)phenyl]sulfamoyl]benzoic 2,4-dichloro-5-[[4-(4,5-dihydro-…

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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) 2.88 4.3 -107.53 1 9 -2 147 490.346 6 ↓
Hi High (pH 8-9.5) 2.23 3.69 -93.84 2 9 -1 149 491.354 7 ↓
Mid Mid (pH 6-8) 2.88 4.26 -59.6 2 9 -1 145 491.354 6 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 2930 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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