UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-6-(5-methyl-2-thienyl)pyrimidin-2-amine 4-methyl-6-(5-methyl-2-thienyl)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) 1.93 6.07 -7.06 2 3 0 52 205.286 1 ↓

Analogs

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Popular Name: 4-(5-ethyl-2-thienyl)-6-methyl-pyrimidin-2-amine 4-(5-ethyl-2-thienyl)-6-methyl-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) 2.51 6.86 -6.69 2 3 0 52 219.313 2 ↓

Analogs

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Popular Name: 4-(4-bromo-2-thienyl)pyrimidin-2-amine 4-(4-bromo-2-thienyl)pyrimidin-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.01 5.22 -6.67 2 3 0 52 256.128 1 ↓

Analogs

34874584
34874584
34874587
34874587
34874607
34874607

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Popular Name: N-(2-aminoethyl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide N-(2-aminoethyl)-5-[2-(methylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 1300 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 1300 0.43 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) 0.30 2.29 -56.32 5 6 1 95 278.361 5 ↓
Hi High (pH 8-9.5) 0.30 1.91 -11.21 4 6 0 93 277.353 5 ↓

Analogs

34874587
34874587

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Popular Name: N-(2-dimethylaminoethyl)-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide N-(2-dimethylaminoethyl)-5-[2-(m…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT3-2-E Serine/threonine-protein Kinase AKT3 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT3_HUMAN Q9Y243 Serine/threonine-protein Kinase AKT3, Human 7000 0.34 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) 1.53 6.22 -47.16 3 6 1 71 306.415 6 ↓
Hi High (pH 8-9.5) 1.60 3.81 -42.74 2 6 0 78 305.407 6 ↓

Analogs

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Popular Name: 2,4-dichloro-6-(5-chloro-2-thienyl)pyrimidine 2,4-dichloro-6-(5-chloro-2-thien…

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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) 4.29 6.1 -2.74 0 2 0 26 265.552 1 ↓

Analogs

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Popular Name: 4-(5-chloro-2-thienyl)-6-methyl-2-pyrimidinamine 4-(5-chloro-2-thienyl)-6-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) 2.51 -2.64 -5.19 2 3 0 52 225.704 1 ↓

Analogs

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Popular Name: 4-(5-bromo-2-thienyl)-6-methyl-2-pyrimidinamine 4-(5-bromo-2-thienyl)-6-methyl-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 -3.27 -5.22 2 3 0 51 270.155 1 ↓

Analogs

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Popular Name: 4-(3-methyl-2-thienyl)-2-pyrimidinamine 4-(3-methyl-2-thienyl)-2-pyrimid…

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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) 1.65 5.73 -6.41 2 3 0 52 191.259 1 ↓

Analogs

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Popular Name: 2-amino-4-(propylsulfanyl)-6-(2-thienyl)-5-pyrimidinecarbonitrile 2-amino-4-(propylsulfanyl)-6-(2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.77 7.47 -6.3 2 4 0 76 276.39 4 ↓

Analogs

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Popular Name: 2-[[4-(2-thienyl)pyrimidin-2-yl]thio]acetamide 2-[[4-(2-thienyl)pyrimidin-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) 1.68 -4.21 -13.36 2 4 0 68 251.336 4 ↓

Analogs

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Popular Name: N-allyl-2-[[4-(2-thienyl)pyrimidin-2-yl]thio]acetamide N-allyl-2-[[4-(2-thienyl)pyrimid…

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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) 2.69 -2.78 -12.48 1 4 0 54 291.401 6 ↓

Analogs

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Popular Name: N-isobutyl-2-[[4-(2-thienyl)pyrimidin-2-yl]thio]acetamide N-isobutyl-2-[[4-(2-thienyl)pyri…

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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 -2.65 -12.43 1 4 0 54 307.444 6 ↓

Analogs

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Popular Name: ethyl 3-{[4-(2-thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}propanoate ethyl 3-{[4-(2-thienyl)-6-(trifl…

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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) 4.50 1.89 -9.24 0 4 0 52 362.398 8 ↓

Analogs

2538378
2538378

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Popular Name: (2R)-2-amino-3-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(2-thienyl)-6-…

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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) 0.95 4.95 -42.53 3 5 0 94 349.359 6 ↓

Analogs

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Popular Name: (2R)-2-amino-3-[4-(2-thienyl)pyrimidin-2-yl]sulfanyl-propanoic (2R)-2-amino-3-[4-(2-thienyl)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) -0.40 3.86 -41.67 3 5 0 94 281.362 5 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxylic acid, 2-amino-6-(2-thienyl)-, ethyl ester 4-pyrimidinecarboxylic acid, 2-a…

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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 6.17 -7.34 2 5 0 78 249.295 4 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxylic acid, 2-amino-6-(2-thienyl)-, hydrazide 4-pyrimidinecarboxylic acid, 2-a…

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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) 0.11 1.56 -9.57 5 6 0 107 235.272 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxylic acid, 2-amino-4-methyl-6-(2-thienyl)-, ethyl ester 5-pyrimidinecarboxylic acid, 2-a…

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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 6.64 -8.03 2 5 0 78 263.322 4 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxylic acid, 2-amino-4-methyl-6-(2-thienyl)-, hydrazide 5-pyrimidinecarboxylic acid, 2-a…

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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) 0.02 1.88 -11.12 5 6 0 107 249.299 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxylic acid, 2-amino-4-methyl-6-(2-thienyl)- 5-pyrimidinecarboxylic acid, 2-a…

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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) 1.21 5.7 -47.51 2 5 -1 92 234.26 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxamide, 2-amino-4-methyl-6-(2-thienyl)- 5-pyrimidinecarboxamide, 2-amino…

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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) 0.46 1.74 -10.76 4 5 0 95 234.284 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxamide, 2-amino-N,4-dimethyl-6-(2-thienyl)- 5-pyrimidinecarboxamide, 2-amino…

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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) 0.83 3.46 -10.75 3 5 0 81 248.311 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxamide, 2-amino-N-ethyl-4-methyl-6-(2-thienyl)- 5-pyrimidinecarboxamide, 2-amino…

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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) 1.21 3.87 -8.63 3 5 0 81 262.338 3 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxamide, 2-amino-N,N-diethyl-4-methyl-6-(2-thienyl)- 5-pyrimidinecarboxamide, 2-amino…

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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) 1.36 6.52 -8.8 2 5 0 72 290.392 4 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxamide, 2-amino-N-ethyl-6-(2-thienyl)- 4-pyrimidinecarboxamide, 2-amino…

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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) 1.30 3.77 -8.44 3 5 0 81 248.311 3 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxamide, 2-amino-N-methyl-6-(2-thienyl)- 4-pyrimidinecarboxamide, 2-amino…

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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) 0.92 2.93 -8.94 3 5 0 81 234.284 2 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxamide, 2-amino-N,N-dimethyl-6-(2-thienyl)- 4-pyrimidinecarboxamide, 2-amino…

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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) 1.17 5.48 -9.46 2 5 0 72 248.311 2 ↓

Analogs

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Popular Name: 4-pyrimidinecarboxamide, 2-amino-6-(2-thienyl)- 4-pyrimidinecarboxamide, 2-amino…

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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) 0.55 1.45 -8.69 4 5 0 95 220.257 2 ↓

Analogs

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Popular Name: 5-pyrimidinecarboxamide, 2-amino-N,N,4-trimethyl-6-(2-thienyl)- 5-pyrimidinecarboxamide, 2-amino…

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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) 0.61 5.53 -10.72 2 5 0 72 262.338 2 ↓

Analogs

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Popular Name: 2-chloro-4-(5-chloro-2-thienyl)-6-(trifluoromethyl)pyrimidine 2-chloro-4-(5-chloro-2-thienyl)-…

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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) 4.62 6.7 -2.9 0 2 0 26 299.104 2 ↓

Analogs

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Popular Name: 1-[5-(2-chloropyrimidin-4-yl)-2-thienyl]ethanone 1-[5-(2-chloropyrimidin-4-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 5.7 -9.99 0 3 0 43 238.699 2 ↓

Analogs

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Popular Name: 2-chloro-4-(3-methyl-2-thienyl)pyrimidine 2-chloro-4-(3-methyl-2-thienyl)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) 2.84 6.15 -6.25 0 2 0 26 210.689 1 ↓

Analogs

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Popular Name: 2-chloro-4-(5-chloro-2-thienyl)pyrimidine 2-chloro-4-(5-chloro-2-thienyl)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) 3.27 5.67 -5.12 0 2 0 26 231.107 1 ↓

Analogs

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Popular Name: 1-[5-(6-chloropyrimidin-4-yl)-2-thienyl]ethanone 1-[5-(6-chloropyrimidin-4-yl)-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 6.32 -7.07 0 3 0 43 238.699 2 ↓

Analogs

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Popular Name: 4-chloro-6-(3-methyl-2-thienyl)pyrimidine 4-chloro-6-(3-methyl-2-thienyl)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) 2.87 6.8 -4.68 0 2 0 26 210.689 1 ↓

Analogs

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Popular Name: 4-chloro-6-(5-chloro-2-thienyl)pyrimidine 4-chloro-6-(5-chloro-2-thienyl)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) 3.29 6.31 -3.23 0 2 0 26 231.107 1 ↓

Analogs

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Popular Name: [4-(2-thienyl)pyrimidin-5-yl]methanamine [4-(2-thienyl)pyrimidin-5-yl]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) 0.63 3.04 -44.95 3 3 1 53 192.267 2 ↓
Mid Mid (pH 6-8) 0.63 3.06 -6.55 2 3 0 52 191.259 2 ↓

Analogs

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Popular Name: [2-methyl-4-(2-thienyl)pyrimidin-5-yl]methanamine [2-methyl-4-(2-thienyl)pyrimidin…

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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) 0.72 2.99 -45.09 3 3 1 53 206.294 2 ↓
Mid Mid (pH 6-8) 0.72 3.01 -7 2 3 0 52 205.286 2 ↓

Analogs

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Popular Name: [2-isopropyl-4-(2-thienyl)pyrimidin-5-yl]methanamine [2-isopropyl-4-(2-thienyl)pyrimi…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.78 4.21 -44.95 3 3 1 53 234.348 3 ↓
Mid Mid (pH 6-8) 1.78 4.22 -6.85 2 3 0 52 233.34 3 ↓

Analogs

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Popular Name: [2-tert-butyl-4-(2-thienyl)pyrimidin-5-yl]methanamine [2-tert-butyl-4-(2-thienyl)pyrim…

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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) 2.44 4.98 -44.58 3 3 1 53 248.375 3 ↓
Mid Mid (pH 6-8) 2.44 4.58 -6.46 2 3 0 52 247.367 3 ↓

Parameters Provided:

ring.id = 26822
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 = 26822 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26822&filter.purchasability=annotated

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