UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-amino-6-[2-(2,5-dimethoxyphenyl)ethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-ol 2-amino-6-[2-(2,5-dimethoxypheny…

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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 5.49 -20.57 4 7 0 106 314.345 5 ↓

Analogs

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Popular Name: 2-amino-6-[2-(4-methoxyphenyl)ethyl]-7H-pyrrolo[3,2-e]pyrimidin-4-ol 2-amino-6-[2-(4-methoxyphenyl)et…

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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) 2.08 6.13 -19.77 4 6 0 97 284.319 4 ↓

Analogs

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Popular Name: 6-(3-nitrophenyl)-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 6-(3-nitrophenyl)-3,7-dihydropyr…

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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) 1.61 6.57 -16.85 2 7 0 107 256.221 2 ↓
Hi High (pH 8-9.5) 2.07 5.37 -45.34 1 7 -1 110 255.213 2 ↓

Analogs

46009243
46009243
46009251
46009251

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Popular Name: 5-(2,4-dioxo-6-pyrrol-1-yl-1H-pyrimidin-5-yl)-6-phenyl-1,7-dihydropyrrolo[3,2-e]pyrimidine-2,4-dione 5-(2,4-dioxo-6-pyrrol-1-yl-1H-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) 1.61 2.39 -47.38 4 10 -1 155 401.362 3 ↓
Hi High (pH 8-9.5) 2.07 1.75 -100.02 3 10 -2 158 400.354 3 ↓
Mid Mid (pH 6-8) 2.07 1.75 -100.02 3 10 -2 158 400.354 3 ↓

Analogs

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Popular Name: 6-(1,3-benzodioxol-5-yl)-5-(2,4-dioxo-6-pyrrol-1-yl-1H-pyrimidin-5-yl)-1,7-dihydropyrrolo[4,5-e]pyri 6-(1,3-benzodioxol-5-yl)-5-(2,4-…

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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) 1.50 0.77 -48.74 4 12 -1 174 445.371 3 ↓
Hi High (pH 8-9.5) 1.96 -0.04 -112.08 3 12 -2 177 444.363 3 ↓
Hi High (pH 8-9.5) 1.96 0.62 -97.18 3 12 -2 177 444.363 3 ↓

Analogs

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Popular Name: methyl 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) 3.65 4.1 -42.44 3 8 -1 131 430.849 4 ↓
Hi High (pH 8-9.5) 3.19 5.86 -57.81 3 8 -1 131 430.849 4 ↓
Hi High (pH 8-9.5) 3.65 4.72 -104.27 2 8 -2 134 429.841 4 ↓

Analogs

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Popular Name: N-cycloheptyl-3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide N-cycloheptyl-3-(5,6-dimethyl-4-…

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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) 3.80 13.34 -19.31 1 6 0 69 406.53 5 ↓

Analogs

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Popular Name: 3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)-N-(2-furylmethyl)propanamide 3-(5,6-dimethyl-4-oxo-7-phenyl-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) 2.04 11.36 -19.7 1 7 0 82 390.443 6 ↓

Analogs

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Popular Name: 3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[(5-methyl-2-furyl)methyl]propanamide 3-(5,6-dimethyl-4-oxo-7-phenyl-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) 2.26 12.17 -20.36 1 7 0 82 404.47 6 ↓

Analogs

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Popular Name: 3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)-N-(2-furylmethyl)-N-methyl-propanamide 3-(5,6-dimethyl-4-oxo-7-phenyl-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) 2.29 13.59 -19.03 0 7 0 73 404.47 6 ↓

Analogs

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Popular Name: 3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[2-(2-thienyl)ethyl]propanamide 3-(5,6-dimethyl-4-oxo-7-phenyl-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) 3.09 13.12 -21.74 1 6 0 69 420.538 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5,6-dimethyl-4-oxo-7-phenyl-pyrrolo[2,3-d]pyrimidin-3-yl)-N-[2-(2-furyl)ethyl]propanamide 3-(5,6-dimethyl-4-oxo-7-phenyl-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) 2.45 12.13 -23.29 1 7 0 82 404.47 7 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-4-hydroxy-7H-pyrrolo[5,4-d]pyrimidin-5-yl)methylamino]benzoyl]amino]pentanedioi (2S)-2-[[4-[(2-amino-4-hydroxy-7…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 8000 0.23 Binding ≤ 10μM
DYR-3-E Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
DYR-1-B Dihydrofolate Reductase (cluster #1 Of 4), Bacterial Bacteria 2300 0.25 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 80 0.32 Functional ≤ 10μM
Z80657-1-O A253 Cell Line (cluster #1 Of 1), Other Other 1000 0.27 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 800 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_ECOLI P0ABQ4 Dihydrofolate Reductase, Ecoli 2300 0.25 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 10000 0.23 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 8000 0.23 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 4600 0.24 Binding ≤ 10μM
Z80657 Z80657 A253 Cell Line 1000 0.27 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 120 0.31 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 800 0.28 Functional ≤ 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) -2.26 6.1 -128.29 6 12 -2 209 426.389 9 ↓
Hi High (pH 8-9.5) -1.80 2.09 -188.08 5 12 -3 212 425.381 9 ↓
Lo Low (pH 4.5-6) -2.26 4.12 -71.51 7 12 -1 206 427.397 9 ↓

Analogs

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Popular Name: (2S)-2-[[4-[4-(2-amino-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)butyl]benzoyl]amino]pentanedioi (2S)-2-[[4-[4-(2-amino-4-oxo-3,7…

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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 8.44 -127.57 5 11 -2 197 453.455 11 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-6-yl)sulfanyl]benzoyl]amino]p (2S)-2-[[4-[(2-amino-5-methyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 3600 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 2200 0.26 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) -0.81 6.43 -118.7 5 11 -2 197 443.441 8 ↓

Analogs

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Popular Name: 2-amino-6-methyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-methyl-5-(4-nitropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5100 0.34 Binding ≤ 10μM
Z81045-1-O Human Squamous Carcinoma Cell Line (cluster #1 Of 1), Other Other 1500 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 0.44 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 0.44 Binding ≤ 10μM
Z81045 Z81045 Human Squamous Carcinoma Cell Line 1500 0.37 Functional ≤ 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) 1.88 6.7 -17.43 4 8 0 133 317.33 3 ↓

Analogs

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Popular Name: 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-methyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(3,4-dichlorophenyl)su…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2200 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 0.46 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 130 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) 3.20 7.35 -13.32 4 5 0 88 341.223 2 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-6-ethyl-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)sulfanyl]benzoyl]amino]pe (2S)-2-[[4-[(2-amino-6-ethyl-4-o…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 420 0.28 Binding ≤ 10μM
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 90 0.31 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 540 0.27 Binding ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2900 0.24 Functional ≤ 10μM
Z80408-1-O R1-CCRF-CEM (Lymphoblastic Leukemia) (cluster #1 Of 1), Other Other 7050 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 420 0.28 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 540 0.27 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 90 0.31 Binding ≤ 1μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 420 0.28 Binding ≤ 10μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 540 0.27 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 90 0.31 Binding ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2700 0.24 Functional ≤ 10μM
Z80408 Z80408 R1-CCRF-CEM (Lymphoblastic Leukemia) 7050 0.23 Functional ≤ 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) -0.75 8.85 -124.17 5 11 -2 197 457.468 9 ↓
Lo Low (pH 4.5-6) -0.75 6.87 -67.32 6 11 -1 194 458.476 9 ↓

Analogs

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Popular Name: 2-amino-5-(3,4-dichlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(3,4-dichlorophenyl)su…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 230 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 230 0.42 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 230 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) 3.78 8.08 -12.95 4 5 0 88 355.25 3 ↓
Hi High (pH 8-9.5) 4.23 5.77 -53.52 3 5 -1 91 354.242 3 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(4-nitrophenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(4-nitrophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 240 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 240 0.40 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 240 0.40 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) 2.45 7.43 -16.82 4 8 0 133 331.357 4 ↓
Hi High (pH 8-9.5) 2.91 5.11 -52.21 3 8 -1 136 330.349 4 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(4-fluorophenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(4-fluoropheny…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 2700 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) 2.66 7.18 -13.75 4 5 0 88 304.35 3 ↓

Analogs

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Popular Name: 2-amino-5-(4-chlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(4-chlorophenyl)sulfan…

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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 7.63 -13.44 4 5 0 88 320.805 3 ↓

Analogs

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Popular Name: 2-amino-5-(4-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(4-bromophenyl)sulfany…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 1000 0.40 Binding ≤ 1μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 1000 0.40 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) 3.30 7.74 -13.35 4 5 0 88 365.256 3 ↓
Hi High (pH 8-9.5) 3.76 5.43 -53.7 3 5 -1 91 364.248 3 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(4-methoxyphenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(4-methoxyphen…

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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 6.4 -15.58 4 6 0 97 316.386 4 ↓

Analogs

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Popular Name: 2-amino-5-(3-chlorophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(3-chlorophenyl)sulfan…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 2600 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 2600 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) 3.15 7.62 -13.96 4 5 0 88 320.805 3 ↓
Hi High (pH 8-9.5) 3.60 5.31 -56.4 3 5 -1 91 319.797 3 ↓

Analogs

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Popular Name: 2-amino-5-(3-bromophenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(3-bromophenyl)sulfany…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 1100 0.40 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) 3.28 7.73 -13.87 4 5 0 88 365.256 3 ↓
Hi High (pH 8-9.5) 3.73 5.41 -56.12 3 5 -1 91 364.248 3 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(3-methoxyphenyl)sulfanyl-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(3-methoxyphen…

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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 6.41 -16.3 4 6 0 97 316.386 4 ↓
Hi High (pH 8-9.5) 2.98 4.11 -58.11 3 6 -1 100 315.378 4 ↓

Analogs

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Popular Name: 2-amino-5-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-[3,5-bis(trifluorometh…

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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) 4.21 9.13 -12.69 4 5 0 88 422.354 5 ↓
Hi High (pH 8-9.5) 4.67 6.78 -51.55 3 5 -1 91 421.346 5 ↓

Analogs

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Popular Name: 2-amino-5-(2,6-dimethylphenyl)sulfanyl-6-ethyl-3,7-dihydropyrrolo[3,2-e]pyrimidin-4-one 2-amino-5-(2,6-dimethylphenyl)su…

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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) 3.29 7.99 -13.68 4 5 0 88 314.414 3 ↓
Hi High (pH 8-9.5) 3.75 5.58 -57.04 3 5 -1 91 313.406 3 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(1-naphthylsulfanyl)-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(1-naphthylsul…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5600 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_HUMAN P04818 Thymidylate Synthase, Human 5600 0.31 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) 3.65 9.29 -16.72 4 5 0 88 336.42 3 ↓

Analogs

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Popular Name: 2-amino-6-ethyl-5-(2-naphthylsulfanyl)-3,7-dihydropyrrolo[4,5-e]pyrimidin-4-one 2-amino-6-ethyl-5-(2-naphthylsul…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYSY-1-E Thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 5600 0.31 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 0.1 0.58 Binding ≤ 1μM
TYSY_ECOLI P0A884 Thymidylate Synthase, Ecoli 0.1 0.58 Binding ≤ 10μM
TYSY_HUMAN P04818 Thymidylate Synthase, Human 5600 0.31 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) 3.68 9.38 -15.95 4 5 0 88 336.42 3 ↓

Analogs

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Popular Name: (2S)-2-[[4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methylamino]benzoyl]amin (2S)-2-[[4-[(2-amino-6-methyl-4-…

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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) -2.03 4.77 -128.76 6 12 -2 209 440.416 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[4-[[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[5,4-d]pyrimidin-5-yl)methylamino]methyl]benz (2S)-2-[[4-[[(2-amino-6-methyl-4…

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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) -2.33 5.93 -137.99 7 12 -1 214 455.451 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methyl-4-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-thiazol-2-yl-benzenesulfonamide 4-(2-methyl-4-oxo-5-phenyl-3H-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5800 0.23 Functional ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 8), Other Other 3390 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 3390 0.24 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5800 0.23 Functional ≤ 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) 2.97 9.07 -51.85 1 8 -1 112 462.536 5 ↓
Mid Mid (pH 6-8) 3.90 9.63 -22.96 2 8 0 113 463.544 4 ↓

Analogs

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Popular Name: 3-[7-(3-fluorophenyl)-5,6-dimethyl-4-oxo-pyrrolo[2,3-d]pyrimidin-3-yl]propanoic 3-[7-(3-fluorophenyl)-5,6-dimeth…

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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) 1.88 11.8 -54.54 0 6 -1 80 328.323 4 ↓

Parameters Provided:

ring.id = 40362
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 = 40362 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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