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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: 5-methyl-N4-(2-morpholinoethyl)-N6-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine 5-methyl-N4-(2-morpholinoethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.30 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 970 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 970 0.30 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 970 0.30 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 970 0.30 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 970 0.30 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) 3.55 6.36 -8.52 2 7 0 72 397.401 8 ↓
Mid Mid (pH 6-8) 3.55 6.55 -33.08 3 7 1 73 398.409 8 ↓
Mid Mid (pH 6-8) 3.55 8.62 -44.12 3 7 1 73 398.409 8 ↓

Analogs

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Popular Name: 2-methyl-N4-(2-morpholinoethyl)-N6-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine 2-methyl-N4-(2-morpholinoethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.30 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 1150 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1150 0.30 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1150 0.30 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) 3.26 5.21 -8.21 2 7 0 72 397.401 8 ↓
Mid Mid (pH 6-8) 3.26 4.84 -32.7 3 7 1 73 398.409 8 ↓
Lo Low (pH 4.5-6) 3.26 7.12 -92.63 4 7 2 74 399.417 8 ↓

Analogs

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Popular Name: N4-methyl-N6-(2-morpholinoethyl)-N4-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine N4-methyl-N6-(2-morpholinoethyl)…

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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 5.96 -34.85 2 7 1 64 398.409 8 ↓
Mid Mid (pH 6-8) 2.98 8.25 -97.73 3 7 2 65 399.417 8 ↓
Mid Mid (pH 6-8) 2.98 6.3 -7.93 1 7 0 63 397.401 8 ↓

Analogs

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Popular Name: N4-(4-methoxyphenyl)-N6-(2-morpholinoethyl)pyrimidine-4,6-diamine N4-(4-methoxyphenyl)-N6-(2-morph…

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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 4.79 -8.52 2 7 0 72 329.404 7 ↓
Mid Mid (pH 6-8) 2.26 7.06 -47.94 3 7 1 73 330.412 7 ↓
Mid Mid (pH 6-8) 2.26 4.41 -33.98 3 7 1 73 330.412 7 ↓

Analogs

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Popular Name: N6-(2-morpholinoethyl)-N4-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine N6-(2-morpholinoethyl)-N4-[3-(tr…

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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) 3.15 5.24 -8.61 2 7 0 72 383.374 8 ↓
Mid Mid (pH 6-8) 3.15 7.52 -48.79 3 7 1 73 384.382 8 ↓
Mid Mid (pH 6-8) 3.15 4.91 -36.35 3 7 1 73 384.382 8 ↓

Analogs

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Popular Name: N6-(2-morpholinoethyl)-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine N6-(2-morpholinoethyl)-N4-[4-(tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.33 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 920 0.33 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 920 0.33 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 920 0.33 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 920 0.33 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) 3.10 6.5 -7.89 2 6 0 62 367.375 7 ↓
Mid Mid (pH 6-8) 3.10 8.77 -48.63 3 6 1 64 368.383 7 ↓
Mid Mid (pH 6-8) 3.10 6.12 -37.4 3 6 1 64 368.383 7 ↓

Analogs

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Popular Name: N4-(4-bromo-2-fluoro-phenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(4-bromo-2-fluoro-phenyl)-N6-…

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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) 2.99 7.6 -7.34 2 9 0 108 441.261 7 ↓
Mid Mid (pH 6-8) 2.99 9.86 -44.6 3 9 1 109 442.269 7 ↓

Analogs

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Popular Name: N4-(3-bromophenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(3-bromophenyl)-N6-(2-morphol…

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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 7.39 -7.16 2 9 0 108 423.271 7 ↓
Mid Mid (pH 6-8) 2.88 9.66 -43.1 3 9 1 109 424.279 7 ↓

Analogs

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Popular Name: N4-[4-chloro-3-(trifluoromethyl)phenyl]-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-[4-chloro-3-(trifluoromethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.59 8.22 -7.67 2 9 0 108 446.817 8 ↓
Mid Mid (pH 6-8) 3.59 10.49 -45.54 3 9 1 109 447.825 8 ↓

Analogs

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Popular Name: N4-(3-chloro-4-fluoro-phenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(3-chloro-4-fluoro-phenyl)-N6…

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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) 2.86 7.33 -7.53 2 9 0 108 396.81 7 ↓
Mid Mid (pH 6-8) 2.86 9.6 -44.46 3 9 1 109 397.818 7 ↓

Analogs

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Popular Name: N-[4-[[6-(2-morpholinoethylamino)-5-nitro-pyrimidin-4-yl]amino]phenyl]acetamide N-[4-[[6-(2-morpholinoethylamino…

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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) 1.31 5.78 -13.61 3 11 0 137 401.427 8 ↓
Mid Mid (pH 6-8) 1.31 8.05 -49.67 4 11 1 138 402.435 8 ↓

Analogs

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Popular Name: N4-(5-chloro-2,4-dimethoxy-phenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(5-chloro-2,4-dimethoxy-pheny…

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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) 2.74 6.18 -9.74 2 11 0 127 438.872 9 ↓
Mid Mid (pH 6-8) 2.74 8.44 -45.42 3 11 1 128 439.88 9 ↓

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) 2.61 8.37 -10.66 2 11 0 134 416.438 10 ↓
Mid Mid (pH 6-8) 2.61 10.64 -45.63 3 11 1 136 417.446 10 ↓

Analogs

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Popular Name: N6-(2-morpholinoethyl)-5-nitro-N4-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine N6-(2-morpholinoethyl)-5-nitro-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 6.55 -6.98 2 10 0 117 428.371 9 ↓
Mid Mid (pH 6-8) 3.06 8.82 -43.57 3 10 1 119 429.379 9 ↓

Analogs

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Popular Name: N6-(2-morpholinoethyl)-5-nitro-N4-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine N6-(2-morpholinoethyl)-5-nitro-N…

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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) 2.99 7.77 -7.15 2 9 0 108 412.372 8 ↓
Mid Mid (pH 6-8) 2.99 10.04 -44.34 3 9 1 109 413.38 8 ↓

Analogs

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Popular Name: N4-(2,5-difluorophenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(2,5-difluorophenyl)-N6-(2-mo…

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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) 2.35 7.04 -7.73 2 9 0 108 380.355 7 ↓
Mid Mid (pH 6-8) 2.35 9.31 -43.99 3 9 1 109 381.363 7 ↓

Analogs

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Popular Name: N4-(2,4-difluorophenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(2,4-difluorophenyl)-N6-(2-mo…

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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) 2.35 7.05 -7.62 2 9 0 108 380.355 7 ↓
Mid Mid (pH 6-8) 2.35 9.32 -44.92 3 9 1 109 381.363 7 ↓

Analogs

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Popular Name: N4-(3,4-difluorophenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(3,4-difluorophenyl)-N6-(2-mo…

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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) 2.35 6.89 -8.21 2 9 0 108 380.355 7 ↓
Mid Mid (pH 6-8) 2.35 9.15 -45.21 3 9 1 109 381.363 7 ↓

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) 2.20 8.25 -11.94 1 11 0 126 416.438 9 ↓
Mid Mid (pH 6-8) 2.20 10.52 -46.13 2 11 1 127 417.446 9 ↓

Analogs

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Popular Name: N4-(2-ethoxyphenyl)-N6-(2-morpholinoethyl)-5-nitro-pyrimidine-4,6-diamine N4-(2-ethoxyphenyl)-N6-(2-morpho…

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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) 2.48 7.25 -9.12 2 10 0 117 388.428 9 ↓
Mid Mid (pH 6-8) 2.48 9.52 -44.53 3 10 1 119 389.436 9 ↓

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) 2.77 8.63 -12.46 2 11 0 134 416.438 10 ↓
Mid Mid (pH 6-8) 2.77 10.9 -47.42 3 11 1 136 417.446 10 ↓

Analogs

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Popular Name: 4-[[6-(2-morpholinoethylamino)-5-nitro-pyrimidin-4-yl]amino]benzoic 4-[[6-(2-morpholinoethylamino)-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) 2.00 7.34 -49.6 2 11 -1 148 387.376 8 ↓
Mid Mid (pH 6-8) 2.00 9.62 -79.47 3 11 0 149 388.384 8 ↓

Analogs

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Popular Name: N4-ethyl-N6-(2-morpholinoethyl)-N4-(m-tolyl)pyrimidine-4,5,6-triamine N4-ethyl-N6-(2-morpholinoethyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 6.46 -29.95 4 7 1 81 357.482 7 ↓
Mid Mid (pH 6-8) 2.22 6.01 -8.77 3 7 0 80 356.474 7 ↓
Mid Mid (pH 6-8) 2.22 8.72 -90.07 5 7 2 82 358.49 7 ↓

Parameters Provided:

ring.id = 366826
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 = 366826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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