UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-methyl-N-phenyl-morpholine-4-carboxamidine (2R)-2-methyl-N-phenyl-morpholin…

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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 6.78 -27.98 3 4 1 50 220.296 2 ↓
Mid Mid (pH 6-8) 1.57 6.39 -6.43 2 4 0 51 219.288 2 ↓

Analogs

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Popular Name: (2R,5R)-2,5-dimethyl-N-phenyl-morpholine-4-carboxamidine (2R,5R)-2,5-dimethyl-N-phenyl-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) -2.29 7.52 -27.05 3 4 1 50 234.323 2 ↓
Mid Mid (pH 6-8) 1.90 7.13 -6.12 2 4 0 51 233.315 2 ↓

Analogs

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Popular Name: (2R)-2-ethyl-N-phenyl-morpholine-4-carboxamidine (2R)-2-ethyl-N-phenyl-morpholine…

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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) -2.15 7.62 -28.26 3 4 1 50 234.323 3 ↓
Mid Mid (pH 6-8) 2.07 7.22 -6.28 2 4 0 51 233.315 3 ↓

Analogs

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Popular Name: (2S)-2-ethyl-N-phenyl-morpholine-4-carboxamidine (2S)-2-ethyl-N-phenyl-morpholine…

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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) -2.15 7.68 -28.55 3 4 1 50 234.323 3 ↓
Mid Mid (pH 6-8) 2.07 7.22 -6.38 2 4 0 51 233.315 3 ↓

Analogs

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Popular Name: (2R,5R)-5-ethyl-2-methyl-N-phenyl-morpholine-4-carboxamidine (2R,5R)-5-ethyl-2-methyl-N-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) -1.79 8.3 -27.29 3 4 1 50 248.35 3 ↓
Mid Mid (pH 6-8) 2.44 7.92 -5.72 2 4 0 51 247.342 3 ↓

Analogs

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Popular Name: (2R,5S)-5-ethyl-2-methyl-N-phenyl-morpholine-4-carboxamidine (2R,5S)-5-ethyl-2-methyl-N-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) -1.79 8.3 -28.09 3 4 1 50 248.35 3 ↓
Mid Mid (pH 6-8) 2.44 8.27 -5.24 2 4 0 51 247.342 3 ↓

Analogs

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Popular Name: N-(4-acetylphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-(4-acetylphenyl)-4-[[(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) -1.18 3.01 -26.43 2 8 0 114 433.464 5 ↓
Mid Mid (pH 6-8) -1.18 2.23 -46.01 3 8 1 111 434.472 5 ↓

Analogs

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Popular Name: N-(3,5-dimethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-(3,5-dimethoxyphenyl)-4-[[(2-m…

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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) -1.67 3.72 -42.48 3 9 1 109 452.487 7 ↓
Mid Mid (pH 6-8) -1.04 1.91 -24.61 2 9 0 115 451.479 6 ↓

Analogs

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Popular Name: N-(3,5-dimethylphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-(3,5-dimethylphenyl)-4-[[(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) -0.26 3.85 -24.44 2 7 0 97 419.481 4 ↓
Mid Mid (pH 6-8) -0.26 3.07 -42.96 3 7 1 94 420.489 4 ↓
Mid Mid (pH 6-8) -0.26 3.85 -39.77 3 7 1 94 420.489 4 ↓

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-[(2-methoxyphenyl)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) -2.01 4.58 -39.89 3 8 1 100 436.488 7 ↓
Mid Mid (pH 6-8) -1.37 1.98 -39.85 3 8 1 103 436.488 6 ↓
Mid Mid (pH 6-8) -1.37 2.76 -22 2 8 0 106 435.48 6 ↓

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-[(3-methoxyphenyl)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) -1.98 4.54 -39.36 3 8 1 100 436.488 7 ↓
Mid Mid (pH 6-8) -1.35 1.95 -39.42 3 8 1 103 436.488 6 ↓
Mid Mid (pH 6-8) -1.35 2.73 -21.67 2 8 0 106 435.48 6 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]benzamide N-benzyl-N-ethyl-4-[[(2-morpholi…

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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) -1.87 7.84 -39.36 2 7 1 82 434.516 7 ↓
Mid Mid (pH 6-8) -1.23 6.02 -22.09 1 7 0 88 433.508 6 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-(p-tolyl)benzamide 4-[[(2-morpholino-3,4-dioxo-cycl…

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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 3.19 -24.4 2 7 0 97 405.454 4 ↓
Mid Mid (pH 6-8) -0.63 2.41 -42.86 3 7 1 94 406.462 4 ↓
Mid Mid (pH 6-8) -0.63 3.2 -39.74 3 7 1 94 406.462 4 ↓

Analogs

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Popular Name: N,N-diethyl-4-[(E)-morpholinomethyleneamino]aniline N,N-diethyl-4-[(E)-morpholinomet…

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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) -1.63 8.48 -32.23 1 4 1 28 262.377 5 ↓
Mid Mid (pH 6-8) -1.63 8.58 -21.15 2 4 0 29 263.385 5 ↓

Analogs

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Popular Name: N-(4-methyl-1,3-benzothiazol-2-yl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohex N-(4-methyl-1,3-benzothiazol-2-y…

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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) -0.56 6.73 -38.21 3 8 1 104 469.587 5 ↓
Hi High (pH 8-9.5) 0.07 4.97 -23.03 2 8 0 110 468.579 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) -0.36 5.01 -30.56 2 9 0 123 469.538 7 ↓
Mid Mid (pH 6-8) -0.36 3.3 -48.11 3 9 1 120 470.546 7 ↓
Mid Mid (pH 6-8) -0.36 4.22 -37.14 3 9 1 120 470.546 7 ↓

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarb N-[(4-methoxyphenyl)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) -1.13 2.08 -24.69 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -1.13 2.26 -37.71 3 8 1 103 442.536 6 ↓
Mid Mid (pH 6-8) -1.13 1.3 -40.6 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-(p-tolylmethyl)cyclohexanecarboxamide 4-[[(2-morpholino-3,4-dioxo-cycl…

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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) -0.73 4.42 -19.57 2 7 0 97 425.529 5 ↓
Mid Mid (pH 6-8) -0.73 3.64 -36.31 3 7 1 94 426.537 5 ↓
Mid Mid (pH 6-8) -0.73 2.69 -38.92 3 7 1 94 426.537 5 ↓

Analogs

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Popular Name: 3-[[4-(4-methylpiperidine-1-carbonyl)cyclohexyl]methylamino]-4-morpholino-cyclobut-3-ene-1,2-dione 3-[[4-(4-methylpiperidine-1-carb…

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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) -1.82 5.83 -32.53 2 7 1 82 404.531 4 ↓
Hi High (pH 8-9.5) -1.19 4.07 -18.2 1 7 0 88 403.523 3 ↓
Mid Mid (pH 6-8) -1.19 3.47 -37.74 2 7 1 85 404.531 3 ↓

Analogs

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Popular Name: N-(4-ethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarboxamide N-(4-ethoxyphenyl)-4-[[(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) -0.45 2.73 -26.01 2 8 0 106 441.528 6 ↓
Hi High (pH 8-9.5) -0.45 3.69 -20.5 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -0.45 2.87 -33.15 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-(o-tolyl)cyclohexanecarboxamide 4-[[(2-morpholino-3,4-dioxo-cycl…

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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) -1.12 6.26 -37.82 3 7 1 91 412.51 5 ↓
Hi High (pH 8-9.5) -0.48 4.48 -20.79 2 7 0 97 411.502 4 ↓
Mid Mid (pH 6-8) -0.48 3.58 -36.3 3 7 1 94 412.51 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) -0.34 4.09 -27.88 2 9 0 123 469.538 7 ↓
Mid Mid (pH 6-8) -0.34 3.31 -43.8 3 9 1 120 470.546 7 ↓
Mid Mid (pH 6-8) -0.34 4.23 -35.65 3 9 1 120 470.546 7 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarboxam N-(2,5-dimethoxyphenyl)-4-[[(2-m…

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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) -0.84 1.38 -26.93 2 9 0 115 457.527 6 ↓
Mid Mid (pH 6-8) -0.84 0.6 -42.55 3 9 1 113 458.535 6 ↓
Mid Mid (pH 6-8) -0.84 1.36 -33.57 3 9 1 113 458.535 6 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-[(1S)-1-phenylethyl]cyclohexanecarboxami 4-[[(2-morpholino-3,4-dioxo-cycl…

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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) -0.62 3.64 -23.72 2 7 0 97 425.529 5 ↓
Mid Mid (pH 6-8) -0.62 2.88 -38.87 3 7 1 94 426.537 5 ↓
Mid Mid (pH 6-8) -0.62 3.64 -31.43 3 7 1 94 426.537 5 ↓

Analogs

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Popular Name: 4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]-N-[(1R)-1-phenylethyl]cyclohexanecarboxami 4-[[(2-morpholino-3,4-dioxo-cycl…

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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) -0.62 3.65 -24.31 2 7 0 97 425.529 5 ↓
Mid Mid (pH 6-8) -0.62 2.88 -39.74 3 7 1 94 426.537 5 ↓
Mid Mid (pH 6-8) -0.62 3.64 -31.7 3 7 1 94 426.537 5 ↓

Analogs

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Popular Name: N-[(2-methoxyphenyl)methyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarb N-[(2-methoxyphenyl)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) -1.17 2.12 -24.7 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -1.17 1.35 -39.96 3 8 1 103 442.536 6 ↓
Mid Mid (pH 6-8) -1.17 2.11 -32 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: N-(3-chloro-4-methoxy-phenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexaneca N-(3-chloro-4-methoxy-phenyl)-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) -0.22 2.35 -25.38 2 8 0 106 461.946 5 ↓
Ref Reference (pH 7) -0.22 3.44 -21.03 2 8 0 106 461.946 5 ↓
Mid Mid (pH 6-8) -0.22 1.57 -41.21 3 8 1 103 462.954 5 ↓

Analogs

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Popular Name: N-(2-ethoxyphenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarboxamide N-(2-ethoxyphenyl)-4-[[(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) -0.50 3.02 -23.85 2 8 0 106 441.528 6 ↓
Mid Mid (pH 6-8) -0.50 2.24 -39.92 3 8 1 103 442.536 6 ↓
Mid Mid (pH 6-8) -0.50 3.04 -35.28 3 8 1 103 442.536 6 ↓

Analogs

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Popular Name: N-(2-methoxy-5-methyl-phenyl)-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexaneca N-(2-methoxy-5-methyl-phenyl)-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) -0.45 2.76 -24.29 2 8 0 106 441.528 5 ↓
Mid Mid (pH 6-8) -0.45 1.98 -40.35 3 8 1 103 442.536 5 ↓
Mid Mid (pH 6-8) -0.45 2.75 -32.1 3 8 1 103 442.536 5 ↓

Analogs

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Popular Name: N-benzyl-N-ethyl-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexanecarboxamide N-benzyl-N-ethyl-4-[[(2-morpholi…

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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) -0.56 5.48 -22.07 1 7 0 88 439.556 6 ↓
Mid Mid (pH 6-8) -0.56 4.7 -36.68 2 7 1 85 440.564 6 ↓
Mid Mid (pH 6-8) -0.56 5.74 -37.28 2 7 1 85 440.564 6 ↓

Analogs

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Popular Name: N-[2-(3-methyl-2-thienyl)ethyl]-4-[[(2-morpholino-3,4-dioxo-cyclobuten-1-yl)amino]methyl]cyclohexane N-[2-(3-methyl-2-thienyl)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) -1.13 5.82 -34.99 3 7 1 91 446.593 7 ↓
Hi High (pH 8-9.5) -0.50 4.04 -23.98 2 7 0 97 445.585 6 ↓

Analogs

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Popular Name: 2-morpholino-7-[(1-oxidopyridin-1-ium-2-yl)methoxy]chromen-4-one 2-morpholino-7-[(1-oxidopyridin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 9320 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 9320 0.27 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) -2.65 4.71 -41.94 1 7 1 80 355.37 3 ↓

Analogs

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Popular Name: 2-morpholino-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]chromen-4-one 2-morpholino-7-[(1-oxidopyridin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8180 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 8180 0.27 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) -2.56 4.68 -49.93 1 7 1 80 355.37 3 ↓

Analogs

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Popular Name: DNC007252 DNC007252

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 900 0.37 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 900 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) -1.39 4.98 -28.57 1 5 1 58 309.345 1 ↓
Hi High (pH 8-9.5) 2.46 6.71 -15.65 0 5 0 56 308.337 2 ↓

Analogs

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Popular Name: DNC007238 DNC007238

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 3100 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) -1.61 4.4 -35.55 1 5 1 69 283.307 1 ↓
Hi High (pH 8-9.5) 2.23 6.26 -14.03 0 5 0 66 282.299 2 ↓

Analogs

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Popular Name: DNC007237 DNC007237

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 2500 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) -1.59 4.41 -36.12 1 5 1 69 283.307 1 ↓
Hi High (pH 8-9.5) 2.26 6.27 -14.09 0 5 0 66 282.299 2 ↓

Analogs

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Popular Name: 2-morpholino-6-[3-(trifluoromethoxy)phenyl]pyran-4-one 2-morpholino-6-[3-(trifluorometh…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 3600 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 3600 0.32 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) -0.40 3.82 -31.27 1 5 1 55 342.293 3 ↓
Hi High (pH 8-9.5) 3.45 5.68 -10.66 0 5 0 52 341.285 4 ↓

Analogs

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Popular Name: DNC007251 DNC007251

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATM-1-E Serine-protein Kinase ATM (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.30 Binding ≤ 10μM
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1200 0.32 Binding ≤ 10μM
ATM_HUMAN Q13315 Serine-protein Kinase ATM, Human 3200 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) 0.24 6.88 -27.69 1 5 1 59 348.378 1 ↓
Hi High (pH 8-9.5) 4.09 8.74 -18.59 0 5 0 56 347.37 2 ↓

Analogs

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Popular Name: N-[3-[3-(6-morpholino-4-oxo-thiopyran-2-yl)phenyl]phenyl]acetamide N-[3-[3-(6-morpholino-4-oxo-thio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 680 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 680 0.30 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 680 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) 0.26 7.6 -35.64 2 5 1 62 407.515 3 ↓

Analogs

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Popular Name: DNC007236 DNC007236

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 4700 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 4700 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) -1.47 4.42 -32.86 1 5 1 63 300.334 2 ↓
Hi High (pH 8-9.5) 2.38 6.28 -15.77 0 5 0 60 299.326 3 ↓

Analogs

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Popular Name: DNC007242 DNC007242

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 2500 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) -1.58 3.73 -35.38 1 5 1 63 286.307 2 ↓
Hi High (pH 8-9.5) 2.27 5.59 -15 0 5 0 60 285.299 3 ↓

Analogs

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Popular Name: 2-(2-fluorophenyl)-6-morpholino-pyran-4-one 2-(2-fluorophenyl)-6-morpholino-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 390 0.45 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 390 0.45 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) -1.23 4.09 -28.17 1 4 1 46 276.287 1 ↓
Hi High (pH 8-9.5) 2.62 5.96 -12.01 0 4 0 43 275.279 2 ↓

Analogs

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Popular Name: DNC007241 DNC007241

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 7200 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) -1.46 4.57 -60.1 1 6 0 86 301.298 2 ↓
Hi High (pH 8-9.5) 2.39 6.43 -51.08 0 6 -1 83 300.29 3 ↓

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRKDC-1-E DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1000 0.29 Binding ≤ 1μM
PRKDC_HUMAN P78527 DNA-dependent Protein Kinase, Human 1000 0.29 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) 0.42 8.64 -34.72 1 6 1 72 392.431 5 ↓
Hi High (pH 8-9.5) 4.27 10.5 -14.08 0 6 0 69 391.423 6 ↓

Analogs

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Popular Name: (6Z)-4-hydroxy-6-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-3-morpholino-cyclohexa-2,4-dien (6Z)-4-hydroxy-6-[6-methoxy-7-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 101 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 101.2 0.31 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 101.2 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) -3.52 4 -44.47 1 10 1 115 441.464 6 ↓
Ref Reference (pH 7) -3.52 3.74 -47.32 1 10 1 115 441.464 6 ↓

Analogs

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Popular Name: 2-chloro-6-morpholino-pyran-4-one 2-chloro-6-morpholino-pyran-4-one

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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) -2.46 0.95 -27.17 1 4 1 46 216.644 0 ↓
Mid Mid (pH 6-8) 1.38 2.81 -8.24 0 4 0 43 215.636 1 ↓

Analogs

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Popular Name: 1-morpholin-4-ium-4-ylidene-1-[N'-(o-tolyl)hydrazino]propan-2-one 1-morpholin-4-ium-4-ylidene-1-[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) -2.71 6.55 -30.18 2 5 1 53 262.333 4 ↓

Analogs

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Popular Name: 1-morpholin-4-ium-4-ylidene-1-[N'-(m-tolyl)hydrazino]propan-2-one 1-morpholin-4-ium-4-ylidene-1-[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) -2.68 6.48 -30.34 2 5 1 53 262.333 4 ↓

Analogs

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Popular Name: 2-[(E)-morpholinomethyleneamino]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile 2-[(E)-morpholinomethyleneamino]…

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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 8.34 -38.5 1 4 1 48 276.385 2 ↓

Analogs

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Popular Name: 2-morpholino-N-[4-(2-morpholino-4-oxo-chromen-8-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide 2-morpholino-N-[4-(2-morpholino-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4400 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 4400 0.18 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) -0.11 7.07 -85.18 3 10 2 101 564.683 8 ↓
Hi High (pH 8-9.5) 3.48 6.34 -16.42 1 10 0 97 562.667 9 ↓
Mid Mid (pH 6-8) 3.48 8.85 -57.91 2 10 1 98 563.675 9 ↓

Parameters Provided:

ring.id = 21517
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 = 21517 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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