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

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Popular Name: 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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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

Draw Identity 99% 90% 80% 70%

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 ↓

Parameters Provided:

ring.id = 224833
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 = 224833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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