UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrazin-2-ylamino)-4-pyridyl]amino]cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 1600 0.28 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) 1.52 6.16 -16.49 2 8 0 112 386.415 5 ↓
Hi High (pH 8-9.5) 1.52 5.78 -12.54 1 8 0 111 385.407 5 ↓
Hi High (pH 8-9.5) 1.52 5.66 -13.46 1 8 0 111 385.407 5 ↓

Analogs

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Popular Name: N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-2,5-dimethyl-pyrr N-[3-[[[(1S,9aR)-2,3,4,6,7,8,9,9…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 71 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 53.4 0.32 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) 5.07 13.56 -72.13 4 5 2 51 454.062 5 ↓
Hi High (pH 8-9.5) 5.07 14.85 -110.7 4 5 2 54 454.062 5 ↓
Hi High (pH 8-9.5) 4.89 13.36 -73.94 4 5 2 48 454.062 6 ↓

Analogs

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Popular Name: 2-(acridin-9-ylcarbamoyl)-6-nitro-benzoic 2-(acridin-9-ylcarbamoyl)-6-nitr…

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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) 4.20 10.12 -111.94 1 8 -1 131 386.343 3 ↓

Analogs

13008058
13008058

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Popular Name: N'-[(2S)-2-(1-methylindolin-5-yl)-2-(1-piperidyl)ethyl]-N-(2-methyl-4-quinolyl)oxamide N'-[(2S)-2-(1-methylindolin-5-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) 3.67 10.14 -45.81 3 7 1 82 472.613 5 ↓
Hi High (pH 8-9.5) 3.67 7.61 -20.98 2 7 0 81 471.605 5 ↓
Hi High (pH 8-9.5) 3.49 10.83 -44.39 3 7 1 79 472.613 6 ↓

Analogs

13008057
13008057

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Popular Name: N'-[(2R)-2-(1-methylindolin-5-yl)-2-(1-piperidyl)ethyl]-N-(2-methyl-4-quinolyl)oxamide N'-[(2R)-2-(1-methylindolin-5-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) 3.67 10.16 -46.23 3 7 1 82 472.613 5 ↓
Hi High (pH 8-9.5) 3.67 8.27 -20.73 2 7 0 81 471.605 5 ↓
Lo Low (pH 4.5-6) 3.67 11.12 -77.34 4 7 2 84 473.621 5 ↓

Analogs

13008699
13008699

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Popular Name: N'-[(2R)-2-dimethylamino-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N-(2-methyl-4-quinolyl)oxam N'-[(2R)-2-dimethylamino-2-(1-me…

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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) 3.28 8.86 -48.78 3 7 1 82 446.575 5 ↓
Mid Mid (pH 6-8) 3.28 6.25 -21.21 2 7 0 81 445.567 5 ↓
Lo Low (pH 4.5-6) 3.28 9.82 -77.6 4 7 2 84 447.583 5 ↓

Analogs

13008698
13008698

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Popular Name: N'-[(2S)-2-dimethylamino-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-N-(2-methyl-4-quinolyl)oxam N'-[(2S)-2-dimethylamino-2-(1-me…

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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) 3.28 8.86 -48.41 3 7 1 82 446.575 5 ↓
Mid Mid (pH 6-8) 3.28 6.77 -20.83 2 7 0 81 445.567 5 ↓
Lo Low (pH 4.5-6) 3.28 9.85 -77.27 4 7 2 84 447.583 5 ↓

Analogs

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Popular Name: N-(2-butyl-3-propyl-4-quinolyl)-2-(dibutylamino)acetamide N-(2-butyl-3-propyl-4-quinolyl)-…

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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) 7.74 13.35 -34.57 2 4 1 50 412.642 13 ↓
Hi High (pH 8-9.5) 7.74 11.45 -13.19 1 4 0 48 411.634 13 ↓
Lo Low (pH 4.5-6) 7.74 14.32 -89.69 3 4 2 51 413.65 13 ↓

Analogs

38267574
38267574

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Popular Name: N'-[(7-chloro-4-quinolyl)amino]-N-[4-(difluoromethoxy)phenyl]-1-sulfanyl-formamidine N'-[(7-chloro-4-quinolyl)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) 4.49 8.81 -17.1 3 5 0 61 394.834 6 ↓
Hi High (pH 8-9.5) 4.49 8.37 -32.15 2 5 -1 60 393.826 6 ↓
Hi High (pH 8-9.5) 4.31 8.95 -48.32 4 5 1 59 395.842 7 ↓

Analogs

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Popular Name: N-benzoyl-1-methylpyridin-4(1H)-imine N-benzoyl-1-methylpyridin-4(1H)-…

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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) 1.57 5.72 -22.76 0 3 0 34 212.252 1 ↓

Analogs

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Popular Name: 1-(2-methyl-4-quinolyl)-3-(phenylcarbamoyl)urea 1-(2-methyl-4-quinolyl)-3-(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) 3.65 5.96 -28.56 3 6 0 86 320.352 1 ↓
Mid Mid (pH 6-8) 3.65 6.87 -38.75 4 6 1 88 321.36 1 ↓

Analogs

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Popular Name: 2-(diethylamino)-N-[1-(m-tolyl)-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl]acetamide 2-(diethylamino)-N-[1-(m-tolyl)-…

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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) 4.85 11.91 -33.22 2 5 1 53 389.523 5 ↓
Hi High (pH 8-9.5) 5.04 11.27 -13.93 1 5 0 48 388.515 6 ↓
Mid Mid (pH 6-8) 4.85 12.9 -83.98 3 5 2 55 390.531 5 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(4-methyl-1-piperidyl)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 3.58 8.67 -36.02 2 4 1 50 324.448 2 ↓
Hi High (pH 8-9.5) 3.58 6.49 -17.5 1 4 0 48 323.44 2 ↓
Lo Low (pH 4.5-6) 3.58 9.66 -88.41 3 4 2 51 325.456 2 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-yl-acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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 7.29 -32.6 2 4 1 50 296.394 2 ↓
Hi High (pH 8-9.5) 2.84 4.94 -16.68 1 4 0 48 295.386 2 ↓
Lo Low (pH 4.5-6) 2.84 8.21 -84.42 3 4 2 51 297.402 2 ↓

Analogs

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Popular Name: N-[1-[2-(3-nitrophenyl)-2-oxo-ethyl]pyridin-1-ium-4-yl]acetamide N-[1-[2-(3-nitrophenyl)-2-oxo-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) 0.99 5.96 -27.36 1 7 0 100 300.294 4 ↓
Mid Mid (pH 6-8) 0.99 8.14 -52.6 1 7 1 99 300.294 4 ↓

Analogs

40177074
40177074

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Popular Name: N-(2-methyl-4-quinolyl)-2-pyrrolidin-1-yl-acetamide N-(2-methyl-4-quinolyl)-2-pyrrol…

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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) 2.40 6.5 -32.98 2 4 1 50 270.356 2 ↓
Hi High (pH 8-9.5) 2.40 4.13 -16.62 1 4 0 48 269.348 2 ↓
Lo Low (pH 4.5-6) 2.40 7.49 -85.84 3 4 2 51 271.364 2 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 2.43 6.2 -37.59 2 4 1 50 270.356 2 ↓
Hi High (pH 8-9.5) 2.43 3.8 -17.79 1 4 0 48 269.348 2 ↓
Lo Low (pH 4.5-6) 2.43 7.35 -84.49 3 4 2 51 271.364 2 ↓

Analogs

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Popular Name: 2-(diethylamino)-N-(2-methyl-4-quinolyl)acetamide 2-(diethylamino)-N-(2-methyl-4-q…

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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) 2.75 6.67 -32.25 2 4 1 50 272.372 4 ↓
Hi High (pH 8-9.5) 2.75 4.67 -16.14 1 4 0 48 271.364 4 ↓
Lo Low (pH 4.5-6) 2.75 7.66 -84.02 3 4 2 51 273.38 4 ↓

Analogs

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Popular Name: 2-(dimethylamino)-N-(2-ethyl-3-methyl-4-quinolyl)acetamide 2-(dimethylamino)-N-(2-ethyl-3-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) 2.95 6.06 -36.5 2 4 1 50 272.372 3 ↓
Hi High (pH 8-9.5) 2.95 3.8 -16.01 1 4 0 48 271.364 3 ↓
Lo Low (pH 4.5-6) 2.95 7.08 -85.48 3 4 2 51 273.38 3 ↓

Analogs

40177074
40177074

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Popular Name: N-(2-methyl-4-quinolyl)-2-(1-piperidyl)acetamide N-(2-methyl-4-quinolyl)-2-(1-pip…

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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) 2.91 7.25 -32.5 2 4 1 50 284.383 2 ↓
Hi High (pH 8-9.5) 2.91 5.06 -15.81 1 4 0 48 283.375 2 ↓
Lo Low (pH 4.5-6) 2.91 8.21 -87.06 3 4 2 51 285.391 2 ↓

Analogs

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Popular Name: N-(2-ethyl-3-methyl-4-quinolyl)-2-pyrrolidin-1-yl-acetamide N-(2-ethyl-3-methyl-4-quinolyl)-…

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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) 3.35 7.23 -34.61 2 4 1 50 298.41 3 ↓
Hi High (pH 8-9.5) 3.35 4.83 -16.11 1 4 0 48 297.402 3 ↓
Lo Low (pH 4.5-6) 3.35 8.29 -85.74 3 4 2 51 299.418 3 ↓

Analogs

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Popular Name: 2-(diethylamino)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide 2-(diethylamino)-N-(2,3-dihydro-…

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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) 3.19 7.72 -32.09 2 4 1 50 298.41 4 ↓
Hi High (pH 8-9.5) 3.19 5.53 -17.39 1 4 0 48 297.402 4 ↓
Lo Low (pH 4.5-6) 3.19 8.72 -82.58 3 4 2 51 299.418 4 ↓

Analogs

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Popular Name: 2-(diethylamino)-N-(2-ethyl-3-methyl-4-quinolyl)acetamide 2-(diethylamino)-N-(2-ethyl-3-me…

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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) 3.70 7.33 -33.65 2 4 1 50 300.426 5 ↓
Hi High (pH 8-9.5) 3.70 5.28 -15.46 1 4 0 48 299.418 5 ↓
Lo Low (pH 4.5-6) 3.70 8.38 -83.39 3 4 2 51 301.434 5 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(1-piperidyl)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 3.34 8.29 -32.17 2 4 1 50 310.421 2 ↓
Hi High (pH 8-9.5) 3.34 6.11 -15.68 1 4 0 48 309.413 2 ↓
Lo Low (pH 4.5-6) 3.34 9.21 -85.73 3 4 2 51 311.429 2 ↓

Analogs

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Popular Name: 2-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-N-(2-ethyl-3-methyl-4-quinolyl)acetamide 2-[2-(3,4-dimethoxyphenyl)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) 4.40 9.84 -46.71 2 6 1 68 422.549 8 ↓
Hi High (pH 8-9.5) 4.40 7.58 -19.95 1 6 0 67 421.541 8 ↓
Lo Low (pH 4.5-6) 4.40 10.77 -102.01 3 6 2 70 423.557 8 ↓

Analogs

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Popular Name: 2-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-N-(2-methyl-4-quinolyl)acetamide 2-[2-(3,4-dimethoxyphenyl)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) 3.45 8.98 -44.65 2 6 1 68 394.495 7 ↓
Hi High (pH 8-9.5) 3.45 6.72 -19.87 1 6 0 67 393.487 7 ↓
Lo Low (pH 4.5-6) 3.45 9.98 -101.81 3 6 2 70 395.503 7 ↓

Analogs

40177074
40177074

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Popular Name: 2-(azepan-1-yl)-N-(2-methyl-4-quinolyl)acetamide 2-(azepan-1-yl)-N-(2-methyl-4-qu…

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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) 3.41 7.77 -32.75 2 4 1 50 298.41 2 ↓
Hi High (pH 8-9.5) 3.41 5.87 -14.92 1 4 0 48 297.402 2 ↓
Lo Low (pH 4.5-6) 3.41 8.73 -88.85 3 4 2 51 299.418 2 ↓

Analogs

40177074
40177074

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Popular Name: 2-(azepan-1-yl)-N-(2-ethyl-3-methyl-4-quinolyl)acetamide 2-(azepan-1-yl)-N-(2-ethyl-3-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) 4.36 8.45 -34.96 2 4 1 50 326.464 3 ↓
Hi High (pH 8-9.5) 4.36 6.44 -15.3 1 4 0 48 325.456 3 ↓
Lo Low (pH 4.5-6) 4.36 9.52 -87.31 3 4 2 51 327.472 3 ↓

Analogs

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Popular Name: 1-(2-methyl-4-quinolyl)-3-[4-nitro-3-(trifluoromethyl)phenyl]urea 1-(2-methyl-4-quinolyl)-3-[4-nit…

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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) 4.78 8.19 -40.39 3 7 1 105 391.329 3 ↓
Mid Mid (pH 6-8) 4.60 8.31 -16.48 2 7 0 100 390.321 4 ↓
Mid Mid (pH 6-8) 4.60 8.69 -39.66 3 7 1 101 391.329 4 ↓

Analogs

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Popular Name: 3-[(2-methyl-4-quinolyl)carbamoylamino]benzamide 3-[(2-methyl-4-quinolyl)carbamoy…

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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) 2.79 3.51 -32.96 5 6 1 102 321.36 2 ↓
Hi High (pH 8-9.5) 2.61 3.62 -23.2 4 6 0 97 320.352 3 ↓
Mid Mid (pH 6-8) 2.61 4 -36.71 5 6 1 98 321.36 3 ↓

Analogs

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Popular Name: 4-(1,3-dihydrothieno[3,4-b]quinolin-9-ylamino)benzoic 4-(1,3-dihydrothieno[3,4-b]quino…

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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) 4.53 9.42 -56.35 2 4 0 70 322.389 2 ↓
Mid Mid (pH 6-8) 4.79 9.99 -65.89 2 4 0 66 322.389 3 ↓
Mid Mid (pH 6-8) 4.79 9.61 -51.89 1 4 -1 65 321.381 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) 3.37 8.04 -34.58 2 6 1 75 369.372 4 ↓
Mid Mid (pH 6-8) 3.63 8.48 -39.45 2 6 1 71 369.372 5 ↓
Mid Mid (pH 6-8) 3.63 8.1 -12.22 1 6 0 70 368.364 5 ↓

Analogs

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Popular Name: 2-[4-(1,3-benzodioxol-5-ylamino)-6-fluoro-2-methyl-3-quinolyl]acetic 2-[4-(1,3-benzodioxol-5-ylamino)…

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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) 2.76 7.96 -40.07 2 6 0 88 354.337 3 ↓
Hi High (pH 8-9.5) 3.02 8.53 -44.66 2 6 0 85 354.337 4 ↓
Hi High (pH 8-9.5) 3.02 8.14 -45.75 1 6 -1 84 353.329 4 ↓

Analogs

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Popular Name: 7-methoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-methoxy-N-(2-methyl-4-quinolyl…

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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) 3.54 8.24 -12.98 1 6 0 81 360.369 3 ↓
Mid Mid (pH 6-8) 3.54 8.62 -35.86 2 6 1 83 361.377 3 ↓
Lo Low (pH 4.5-6) 3.72 8.84 -35.1 2 6 1 86 361.377 2 ↓

Analogs

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Popular Name: N'-(2-aminoethyl)-N-(2-methyl-4-quinolyl)oxamide N'-(2-aminoethyl)-N-(2-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) -0.12 -0.34 -58.76 5 6 1 102 273.316 3 ↓
Hi High (pH 8-9.5) -0.12 -0.73 -20.34 4 6 0 100 272.308 3 ↓
Hi High (pH 8-9.5) -0.11 -0.97 -55.59 4 6 0 105 272.308 4 ↓

Analogs

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Popular Name: 7-isopropoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-isopropoxy-N-(2-methyl-4-quino…

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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) 4.28 9.98 -12.42 1 6 0 81 388.423 4 ↓
Mid Mid (pH 6-8) 4.46 10.43 -33.41 2 6 1 86 389.431 3 ↓
Mid Mid (pH 6-8) 4.28 10.36 -36.01 2 6 1 83 389.431 4 ↓

Analogs

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Popular Name: 7-ethoxy-N-(2-methyl-4-quinolyl)-2-oxo-chromene-4-carboxamide 7-ethoxy-N-(2-methyl-4-quinolyl)…

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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) 3.92 9.35 -12.66 1 6 0 81 374.396 4 ↓
Mid Mid (pH 6-8) 3.92 9.73 -35.99 2 6 1 83 375.404 4 ↓
Lo Low (pH 4.5-6) 4.09 9.79 -34.6 2 6 1 86 375.404 3 ↓

Analogs

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Popular Name: 4-chloro-N-(2-methyl-4-quinolyl)pyridine-2-carboxamide 4-chloro-N-(2-methyl-4-quinolyl)…

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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) 3.53 5.64 -19 1 4 0 58 297.745 1 ↓
Lo Low (pH 4.5-6) 3.53 6.62 -25.94 2 4 1 60 298.753 1 ↓

Analogs

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Popular Name: 3-chloro-N-[(2-methyl-4-quinolyl)carbamoyl]propanamide 3-chloro-N-[(2-methyl-4-quinolyl…

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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) 2.50 5.14 -25.12 2 5 0 74 291.738 2 ↓
Mid Mid (pH 6-8) 2.50 6.08 -37.45 3 5 1 76 292.746 2 ↓

Analogs

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Popular Name: (2R)-2-chloro-N-[(2-methyl-4-quinolyl)carbamoyl]propanamide (2R)-2-chloro-N-[(2-methyl-4-qui…

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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) 2.59 5.02 -26.49 2 5 0 74 291.738 1 ↓
Mid Mid (pH 6-8) 2.59 5.96 -38.08 3 5 1 76 292.746 1 ↓

Analogs

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Popular Name: (2S)-2-chloro-N-[(2-methyl-4-quinolyl)carbamoyl]propanamide (2S)-2-chloro-N-[(2-methyl-4-qui…

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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) 2.59 5.02 -25.25 2 5 0 74 291.738 1 ↓
Mid Mid (pH 6-8) 2.59 5.96 -36.63 3 5 1 76 292.746 1 ↓

Analogs

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Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-2-ylamino)-4-pyridyl]amino]cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2300 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) 1.27 8.38 -16.78 2 8 0 112 386.415 5 ↓
Hi High (pH 8-9.5) 1.27 7.91 -13.81 1 8 0 111 385.407 5 ↓
Hi High (pH 8-9.5) 1.27 8.02 -12.75 1 8 0 111 385.407 5 ↓

Analogs

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Popular Name: (8S,9R,10R,13S,14S,17R)-17-[2-[(2-ethyl-3-hydroxy-6-methyl-4-pyridyl)amino]acetyl]-17-hydroxy-10,13- (8S,9R,10R,13S,14S,17R)-17-[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) 4.01 7.89 -39.69 4 6 1 104 481.657 4 ↓
Hi High (pH 8-9.5) 3.84 7.11 -13.67 3 6 0 100 480.649 5 ↓

Analogs

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Popular Name: (8S,9R,10R,13S,14R,17R)-17-[2-[(2-ethyl-3-hydroxy-6-methyl-4-pyridyl)amino]acetyl]-17-hydroxy-10,13- (8S,9R,10R,13S,14R,17R)-17-[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) 4.01 8.58 -41.58 4 6 1 104 481.657 4 ↓
Hi High (pH 8-9.5) 3.84 7.82 -14.55 3 6 0 100 480.649 5 ↓

Analogs

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Popular Name: (8S,9S,10R,13S,14R,17R)-17-[2-[(2-ethyl-3-hydroxy-6-methyl-4-pyridyl)amino]acetyl]-17-hydroxy-10,13- (8S,9S,10R,13S,14R,17R)-17-[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) 4.01 7.85 -40.08 4 6 1 104 481.657 4 ↓
Hi High (pH 8-9.5) 3.84 7.05 -15.18 3 6 0 100 480.649 5 ↓

Parameters Provided:

ring.id = 9037
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 = 9037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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