UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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

Draw Identity 99% 90% 80% 70%

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: BRD-A47742352-001-01-1 BRD-A47742352-001-01-1

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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) 2.13 11.51 -55.06 1 8 -1 111 390.782 4 ↓
Hi High (pH 8-9.5) 2.13 11.42 -114.54 0 8 -2 113 389.774 4 ↓
Mid Mid (pH 6-8) 2.13 12.16 -31.02 2 8 0 112 391.79 4 ↓

Analogs

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Popular Name: BRD-A47742352-001-01-1 BRD-A47742352-001-01-1

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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) 2.13 11.68 -54.34 1 8 -1 111 390.782 4 ↓
Hi High (pH 8-9.5) 2.13 11.28 -117.06 0 8 -2 113 389.774 4 ↓
Mid Mid (pH 6-8) 2.13 12.22 -30.13 2 8 0 112 391.79 4 ↓

Analogs

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Popular Name: ethyl 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) 3.73 10.54 -17.42 1 8 0 83 470.957 7 ↓
Mid Mid (pH 6-8) 3.73 9.74 -41.84 0 8 -1 86 469.949 7 ↓

Analogs

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Popular Name: ethyl 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) 3.73 11.19 -19.86 1 8 0 83 470.957 7 ↓
Mid Mid (pH 6-8) 3.73 11.12 -43.78 0 8 -1 86 469.949 7 ↓

Analogs

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Popular Name: ethyl 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) 3.73 10.73 -19.95 1 8 0 83 470.957 7 ↓
Mid Mid (pH 6-8) 3.73 11.09 -43.47 0 8 -1 86 469.949 7 ↓

Analogs

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Popular Name: ethyl 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) 3.73 10.36 -17.62 1 8 0 83 470.957 7 ↓
Mid Mid (pH 6-8) 3.73 9.59 -42.11 0 8 -1 86 469.949 7 ↓

Analogs

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Popular Name: ethyl 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) 2.88 7.59 -22.56 2 9 0 104 484.528 8 ↓

Analogs

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Popular Name: ethyl 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) 2.88 7.97 -25.9 2 9 0 104 484.528 8 ↓

Analogs

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Popular Name: ethyl 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) 2.88 8.34 -27.19 2 9 0 104 484.528 8 ↓

Analogs

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Popular Name: ethyl 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) 2.88 7.56 -22.62 2 9 0 104 484.528 8 ↓

Analogs

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Popular Name: (6R)-N-(3-chloro-4-fluoro-phenyl)-1-(4-ethylphenyl)-3-isobutyl-8-oxo-2,4,6,7-tetrahydropyrimido[2,3- (6R)-N-(3-chloro-4-fluoro-phenyl…

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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) 6.12 12.11 -28.47 1 7 0 68 485.991 6 ↓
Lo Low (pH 4.5-6) 6.12 14.35 -71.1 2 7 1 69 486.999 6 ↓

Analogs

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Popular Name: (6S)-N-(3-chloro-4-fluoro-phenyl)-1-(4-ethylphenyl)-3-isobutyl-8-oxo-2,4,6,7-tetrahydropyrimido[2,3- (6S)-N-(3-chloro-4-fluoro-phenyl…

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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) 6.12 12.42 -25.86 1 7 0 68 485.991 6 ↓
Lo Low (pH 4.5-6) 6.12 14.51 -70.58 2 7 1 69 486.999 6 ↓

Analogs

19899529
19899529
19899531
19899531

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Popular Name: ethyl 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) 2.65 7.02 -46.68 0 10 -1 104 493.54 8 ↓
Mid Mid (pH 6-8) 2.65 7.83 -20.05 1 10 0 102 494.548 8 ↓

Analogs

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Popular Name: ethyl 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) 2.65 8.35 -50.25 0 10 -1 104 493.54 8 ↓
Mid Mid (pH 6-8) 2.65 8.45 -23.79 1 10 0 102 494.548 8 ↓
Lo Low (pH 4.5-6) 2.65 10.57 -62.47 1 10 0 105 494.548 8 ↓

Analogs

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Popular Name: ethyl 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) 2.65 8.34 -48.63 0 10 -1 104 493.54 8 ↓
Mid Mid (pH 6-8) 2.65 7.97 -22.68 1 10 0 102 494.548 8 ↓

Analogs

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Popular Name: ethyl 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) 2.65 6.85 -48.12 0 10 -1 104 493.54 8 ↓
Mid Mid (pH 6-8) 2.65 7.65 -21.16 1 10 0 102 494.548 8 ↓
Lo Low (pH 4.5-6) 2.65 9.05 -60.12 1 10 0 105 494.548 8 ↓

Analogs

20674634
20674634
20674637
20674637
20674640
20674640
20674643
20674643

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Popular Name: ethyl 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) 4.48 13.9 -14.63 1 7 0 74 496.611 8 ↓
Mid Mid (pH 6-8) 4.48 16.18 -47.15 2 7 1 75 497.619 8 ↓
Mid Mid (pH 6-8) 4.48 13.1 -44.01 0 7 -1 76 495.603 8 ↓

Analogs

20674634
20674634
20674637
20674637
20674640
20674640
20674643
20674643

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Popular Name: ethyl 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) 4.48 14.27 -16.71 1 7 0 74 496.611 8 ↓
Mid Mid (pH 6-8) 4.48 16.66 -45.32 2 7 1 75 497.619 8 ↓
Mid Mid (pH 6-8) 4.48 14.62 -47.23 0 7 -1 76 495.603 8 ↓

Analogs

20674634
20674634
20674637
20674637
20674640
20674640
20674643
20674643

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Popular Name: ethyl 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) 4.48 14.09 -16.63 1 7 0 74 496.611 8 ↓
Mid Mid (pH 6-8) 4.48 16.6 -45.16 2 7 1 75 497.619 8 ↓
Mid Mid (pH 6-8) 4.48 14.42 -46.54 0 7 -1 76 495.603 8 ↓

Analogs

20674634
20674634
20674637
20674637
20674640
20674640
20674643
20674643

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Popular Name: ethyl 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) 4.48 13.88 -14.67 1 7 0 74 496.611 8 ↓
Mid Mid (pH 6-8) 4.48 16.18 -47.46 2 7 1 75 497.619 8 ↓
Mid Mid (pH 6-8) 4.48 13.1 -44.29 0 7 -1 76 495.603 8 ↓

Analogs

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Popular Name: ethyl 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) 1.84 7.18 -16.28 1 7 0 74 376.432 6 ↓
Hi High (pH 8-9.5) 1.69 6.51 -60.56 1 7 -1 80 375.424 6 ↓
Hi High (pH 8-9.5) 1.84 7.53 -42.11 0 7 -1 76 375.424 6 ↓

Analogs

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Popular Name: ethyl 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) 1.84 6.8 -14.67 1 7 0 74 376.432 6 ↓
Hi High (pH 8-9.5) 1.84 6 -39.72 0 7 -1 76 375.424 6 ↓
Lo Low (pH 4.5-6) 1.84 8.22 -48.82 1 7 0 78 376.432 6 ↓

Analogs

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Popular Name: ethyl 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) 1.84 7.03 -14.64 1 7 0 74 376.432 6 ↓
Hi High (pH 8-9.5) 1.69 6.55 -60.49 1 7 -1 80 375.424 6 ↓
Hi High (pH 8-9.5) 1.84 6.23 -39.64 0 7 -1 76 375.424 6 ↓

Analogs

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Popular Name: ethyl 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) 1.84 7.65 -16.84 1 7 0 74 376.432 6 ↓
Hi High (pH 8-9.5) 1.84 7.53 -42.27 0 7 -1 76 375.424 6 ↓
Lo Low (pH 4.5-6) 1.84 10.29 -43.93 2 7 1 75 377.44 6 ↓

Analogs

17044293
17044293

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Popular Name: (1S)-4-[(3S,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-3,5-diazaspiro[5.5]undec-3-ene-1-carbonitrile (1S)-4-[(3S,5R)-3,5-dimethyl-1-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) 2.98 8.85 -13.6 1 5 0 68 302.422 1 ↓
Hi High (pH 8-9.5) 2.98 8.25 -37.1 0 5 -1 71 301.414 1 ↓
Lo Low (pH 4.5-6) 2.98 9.28 -33.22 2 5 1 70 303.43 1 ↓

Analogs

17044293
17044293

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Popular Name: (1S)-4-[(3S,5S)-3,5-dimethyl-1-piperidyl]-2-oxo-3,5-diazaspiro[5.5]undec-3-ene-1-carbonitrile (1S)-4-[(3S,5S)-3,5-dimethyl-1-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) 2.98 8.89 -13.98 1 5 0 68 302.422 1 ↓
Lo Low (pH 4.5-6) 2.98 9.46 -33.33 2 5 1 70 303.43 1 ↓

Analogs

17044293
17044293

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Popular Name: (1S)-4-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-3,5-diazaspiro[5.5]undec-3-ene-1-carbonitrile (1S)-4-[(3R,5R)-3,5-dimethyl-1-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) 2.98 9.03 -13.51 1 5 0 68 302.422 1 ↓
Lo Low (pH 4.5-6) 2.98 9.85 -31.97 2 5 1 70 303.43 1 ↓
Lo Low (pH 4.5-6) 2.98 9.47 -33.03 2 5 1 70 303.43 1 ↓

Analogs

538611
538611

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Popular Name: (5R)-7-keto-N-(3-methoxyphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (5R)-7-keto-N-(3-methoxyphenyl)-…

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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) 0.47 4.03 -26.97 2 8 0 98 287.279 3 ↓
Lo Low (pH 4.5-6) 0.65 4.71 -53.1 3 8 1 103 288.287 3 ↓

Analogs

538609
538609

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Popular Name: (5S)-7-keto-N-(3-methoxyphenyl)-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (5S)-7-keto-N-(3-methoxyphenyl)-…

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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) 0.47 4.89 -16.36 2 8 0 98 287.279 3 ↓
Lo Low (pH 4.5-6) 0.65 4.36 -51.85 3 8 1 103 288.287 3 ↓

Analogs

538727
538727

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Popular Name: (7R)-N-(3-chloro-4-methyl-phenyl)-5-keto-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxami (7R)-N-(3-chloro-4-methyl-phenyl…

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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 6.76 -22.86 2 7 0 89 305.725 2 ↓

Analogs

538726
538726

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Popular Name: (7S)-N-(3-chloro-4-methyl-phenyl)-5-keto-7,8-dihydro-6H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxami (7S)-N-(3-chloro-4-methyl-phenyl…

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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 7.62 -16.3 2 7 0 89 305.725 2 ↓

Analogs

540901
540901

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Popular Name: (5R)-N-(4-fluoro-3-nitro-phenyl)-7-keto-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamid (5R)-N-(4-fluoro-3-nitro-phenyl)…

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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) 0.49 5.47 -29.51 2 10 0 135 320.24 3 ↓
Lo Low (pH 4.5-6) 0.67 6.15 -64.11 3 10 1 139 321.248 3 ↓

Analogs

540900
540900

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Popular Name: (5S)-N-(4-fluoro-3-nitro-phenyl)-7-keto-5,6-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamid (5S)-N-(4-fluoro-3-nitro-phenyl)…

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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) 0.49 6.33 -27.24 2 10 0 135 320.24 3 ↓
Lo Low (pH 4.5-6) 0.67 5.8 -58.59 3 10 1 139 321.248 3 ↓

Analogs

541670
541670

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Popular Name: (6R)-4-keto-N-phenyl-2-piperidino-5,6-dihydro-1H-pyrimidine-6-carboxamide (6R)-4-keto-N-phenyl-2-piperidin…

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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 5.71 -24.47 2 6 0 74 300.362 3 ↓
Mid Mid (pH 6-8) 2.41 6.23 -37.24 3 6 1 75 301.37 3 ↓

Analogs

541669
541669

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Popular Name: (6S)-4-keto-N-phenyl-2-piperidino-5,6-dihydro-1H-pyrimidine-6-carboxamide (6S)-4-keto-N-phenyl-2-piperidin…

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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 -3.8 -24.34 2 6 0 73 300.362 3 ↓

Analogs

541757
541757
529346
529346
529348
529348

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Popular Name: BRD-A08235418-001-01-5 BRD-A08235418-001-01-5

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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) 1.72 5.86 -22.68 2 7 0 89 326.143 2 ↓
Lo Low (pH 4.5-6) 1.90 6.55 -50.84 3 7 1 93 327.151 2 ↓

Analogs

529346
529346
529348
529348

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Popular Name: BRD-A08235418-001-01-5 BRD-A08235418-001-01-5

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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) 1.72 6.74 -13.81 2 7 0 89 326.143 2 ↓
Lo Low (pH 4.5-6) 1.90 6.2 -49.85 3 7 1 93 327.151 2 ↓

Analogs

9484136
9484136
14162862
14162862
14162866
14162866
14607668
14607668
14607669
14607669

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Popular Name: (6R)-4-keto-N-(2-methoxyphenyl)-2-piperidino-5,6-dihydro-1H-pyrimidine-6-carboxamide (6R)-4-keto-N-(2-methoxyphenyl)-…

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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) 2.42 5.18 -22.96 2 7 0 83 330.388 4 ↓

Analogs

9484136
9484136
14162862
14162862
14162866
14162866
14607668
14607668
14607669
14607669

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-4-keto-N-(2-methoxyphenyl)-2-piperidino-5,6-dihydro-1H-pyrimidine-6-carboxamide (6S)-4-keto-N-(2-methoxyphenyl)-…

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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) 2.42 5.17 -23.42 2 7 0 83 330.388 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6S)-N-(4-chlorophenyl)-2-indolin-1-yl-4-keto-5,6-dihydro-1H-pyrimidine-6-carboxamide (6S)-N-(4-chlorophenyl)-2-indoli…

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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) 3.87 8.48 -27.3 2 6 0 74 368.824 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-N-(4-chlorophenyl)-2-indolin-1-yl-4-keto-5,6-dihydro-1H-pyrimidine-6-carboxamide (6R)-N-(4-chlorophenyl)-2-indoli…

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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) 3.87 9.33 -18.1 2 6 0 74 368.824 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6R)-2-amino-6-(4-nitrophenyl)-5-phenyl-5,6-dihydropyrimidin-4-ol (5R,6R)-2-amino-6-(4-nitrophenyl…

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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) 2.21 5.33 -22.24 3 7 0 113 310.313 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R,6S)-2-amino-6-(4-nitrophenyl)-5-phenyl-5,6-dihydropyrimidin-4-ol (5R,6S)-2-amino-6-(4-nitrophenyl…

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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) 2.21 5.38 -21.9 3 7 0 113 310.313 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6R)-2-amino-6-(4-nitrophenyl)-5-phenyl-5,6-dihydropyrimidin-4-ol (5S,6R)-2-amino-6-(4-nitrophenyl…

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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) 2.21 5.41 -21.86 3 7 0 113 310.313 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S,6S)-2-amino-6-(4-nitrophenyl)-5-phenyl-5,6-dihydropyrimidin-4-ol (5S,6S)-2-amino-6-(4-nitrophenyl…

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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) 2.21 5.32 -22.28 3 7 0 113 310.313 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 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) 1.85 7.9 -13.79 1 6 0 71 295.383 5 ↓
Mid Mid (pH 6-8) 4.02 11.7 -12.96 1 5 0 59 446.572 6 ↓

Parameters Provided:

ring.id = 7931
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 = 7931 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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