UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 2.95 9.8 -27.38 1 9 0 101 454.527 10 ↓
Lo Low (pH 4.5-6) 2.95 10.09 -60.96 2 9 1 102 455.535 10 ↓

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) 3.32 10.71 -27.11 1 9 0 101 468.554 11 ↓
Lo Low (pH 4.5-6) 3.32 11 -60.76 2 9 1 102 469.562 11 ↓

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) 3.70 9.63 -23.9 2 10 0 113 483.569 11 ↓
Lo Low (pH 4.5-6) 3.70 9.91 -51.29 3 10 1 114 484.577 11 ↓

Analogs

34667520
34667520
34667726
34667726
34667727
34667727
34667728
34667728
34667853
34667853

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Popular Name: N-[6-(4-methylpiperazin-1-yl)-3-pyridyl]-3,5-bis(trifluoromethyl)benzamide N-[6-(4-methylpiperazin-1-yl)-3-…

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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) 3.81 9.09 -43.66 2 5 1 50 433.376 5 ↓
Mid Mid (pH 6-8) 3.81 6.63 -10.59 1 5 0 48 432.368 5 ↓

Analogs

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Popular Name: 3-chloro-4-hydroxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridyl]benzamide 3-chloro-4-hydroxy-N-[6-(4-methy…

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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 5.92 -45.93 3 6 1 70 347.826 3 ↓
Hi High (pH 8-9.5) 2.48 4.35 -42.2 1 6 -1 72 345.81 3 ↓
Mid Mid (pH 6-8) 2.48 3.57 -12.34 2 6 0 69 346.818 3 ↓

Analogs

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Popular Name: 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic 2-(4-ethoxycarbonylpiperazin-1-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) 2.49 9.57 -64.37 1 9 -1 115 411.438 6 ↓
Mid Mid (pH 6-8) 2.49 10.05 -64.36 2 9 0 116 412.446 6 ↓

Analogs

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Popular Name: 5-[(4-chlorobenzoyl)amino]-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic 5-[(4-chlorobenzoyl)amino]-2-(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) 2.72 9.43 -62.2 1 9 -1 115 431.856 6 ↓
Mid Mid (pH 6-8) 2.72 9.9 -64.67 2 9 0 116 432.864 6 ↓

Analogs

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Popular Name: 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic 2-(4-ethoxycarbonylpiperazin-1-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) 2.16 8.98 -70.37 1 9 -1 115 415.401 6 ↓
Mid Mid (pH 6-8) 2.16 9.45 -70.57 2 9 0 116 416.409 6 ↓

Analogs

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Popular Name: 2-(4-ethoxycarbonylpiperazin-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic 2-(4-ethoxycarbonylpiperazin-1-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) 2.47 9.57 -64.89 1 9 -1 115 411.438 6 ↓
Mid Mid (pH 6-8) 2.47 10.04 -64.7 2 9 0 116 412.446 6 ↓

Analogs

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Popular Name: 5-benzamido-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic 5-benzamido-2-(4-ethoxycarbonylp…

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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) 2.04 8.89 -64.61 1 9 -1 115 397.411 6 ↓
Mid Mid (pH 6-8) 2.04 9.37 -64.63 2 9 0 116 398.419 6 ↓

Analogs

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Popular Name: 5-[(4-bromobenzoyl)amino]-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic 5-[(4-bromobenzoyl)amino]-2-(4-e…

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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) 2.85 9.53 -62.07 1 9 -1 115 476.307 6 ↓
Mid Mid (pH 6-8) 2.85 10 -64.61 2 9 0 116 477.315 6 ↓

Analogs

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Popular Name: 2-[4-[2-(butylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic 2-[4-[2-(butylamino)-2-oxo-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) 3.09 8.39 -73.09 2 9 -1 118 452.535 9 ↓
Mid Mid (pH 6-8) 3.09 8.86 -67.95 3 9 0 119 453.543 9 ↓

Analogs

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Popular Name: 2-[4-[2-(butylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic 2-[4-[2-(butylamino)-2-oxo-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) 3.04 8.36 -71.72 2 9 -1 118 452.535 9 ↓
Mid Mid (pH 6-8) 3.04 8.84 -66.01 3 9 0 119 453.543 9 ↓

Analogs

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Popular Name: 5-benzamido-2-[4-[2-(butylamino)-2-oxo-ethyl]piperazin-1-yl]pyridine-3-carboxylic 5-benzamido-2-[4-[2-(butylamino)…

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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) 2.64 7.71 -73.43 2 9 -1 118 438.508 9 ↓
Mid Mid (pH 6-8) 2.64 8.18 -68.22 3 9 0 119 439.516 9 ↓

Analogs

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Popular Name: 5-[(2-fluorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic 5-[(2-fluorobenzoyl)amino]-2-[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) 2.19 7.02 -79.39 2 9 -1 118 442.471 8 ↓
Mid Mid (pH 6-8) 2.19 7.48 -74.42 3 9 0 119 443.479 8 ↓

Analogs

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Popular Name: 5-benzamido-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic 5-benzamido-2-[4-[2-oxo-2-(propy…

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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) 2.08 6.94 -73.53 2 9 -1 118 424.481 8 ↓
Mid Mid (pH 6-8) 2.08 7.41 -68.32 3 9 0 119 425.489 8 ↓

Analogs

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Popular Name: 5-[(3-chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic 5-[(3-chlorobenzoyl)amino]-2-[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) 2.73 7.45 -74.47 2 9 -1 118 458.926 8 ↓
Mid Mid (pH 6-8) 2.73 7.92 -71.34 3 9 0 119 459.934 8 ↓

Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)-5-[(2-chlorobenzoyl)amino]pyridine-3-carboxylic 2-(4-acetylpiperazin-1-yl)-5-[(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) 1.58 8.59 -68.89 1 8 -1 106 401.83 4 ↓
Mid Mid (pH 6-8) 1.58 9.12 -68.48 2 8 0 107 402.838 4 ↓

Analogs

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Popular Name: 5-[(2-chlorobenzoyl)amino]-2-[4-[2-(2-methoxyethylamino)-2-oxo-ethyl]piperazin-1-yl]pyridine-3-carbo 5-[(2-chlorobenzoyl)amino]-2-[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) 1.82 5.74 -76.39 2 10 -1 127 474.925 9 ↓
Mid Mid (pH 6-8) 1.82 6.23 -71.81 3 10 0 128 475.933 9 ↓

Analogs

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Popular Name: 2-(4-ethylpiperazin-1-yl)-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic 2-(4-ethylpiperazin-1-yl)-5-[(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) 2.42 10.45 -66.25 2 7 0 90 368.437 5 ↓
Mid Mid (pH 6-8) 2.42 8.23 -63.01 1 7 -1 89 367.429 5 ↓

Analogs

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Popular Name: 2-[4-[2-(2-methoxyethylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carbo 2-[4-[2-(2-methoxyethylamino)-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) 1.63 5.92 -73.39 2 10 -1 127 454.507 9 ↓
Mid Mid (pH 6-8) 1.63 6.4 -67.33 3 10 0 128 455.515 9 ↓

Analogs

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Popular Name: 2-[4-[2-(tert-butylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxyli 2-[4-[2-(tert-butylamino)-2-oxo-…

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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) 2.83 8.15 -72.7 2 9 -1 118 452.535 7 ↓
Mid Mid (pH 6-8) 2.83 8.62 -66.52 3 9 0 119 453.543 7 ↓

Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic 2-(4-acetylpiperazin-1-yl)-5-[(3…

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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) 1.38 8.74 -66.49 1 8 -1 106 381.412 4 ↓
Mid Mid (pH 6-8) 1.38 9.21 -65.39 2 8 0 107 382.42 4 ↓

Analogs

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Popular Name: 2-[4-[2-(isopropylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic 2-[4-[2-(isopropylamino)-2-oxo-e…

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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) 2.30 7.64 -74.05 2 9 -1 118 438.508 7 ↓
Mid Mid (pH 6-8) 2.30 8.11 -68.21 3 9 0 119 439.516 7 ↓

Analogs

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Popular Name: 2-[4-[2-(3-methoxypropylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]pyridine-3-carb 2-[4-[2-(3-methoxypropylamino)-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) 1.88 6.66 -73.91 2 10 -1 127 468.534 10 ↓
Mid Mid (pH 6-8) 1.88 7.14 -68.48 3 10 0 128 469.542 10 ↓

Analogs

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Popular Name: 2-[4-[2-(2-methoxyethylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(3-methylbenzoyl)amino]pyridine-3-carbo 2-[4-[2-(2-methoxyethylamino)-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) 1.61 5.91 -73.9 2 10 -1 127 454.507 9 ↓
Mid Mid (pH 6-8) 1.61 6.39 -67.66 3 10 0 128 455.515 9 ↓

Analogs

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Popular Name: 2-[4-[2-(diethylamino)-2-oxo-ethyl]piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic 2-[4-[2-(diethylamino)-2-oxo-eth…

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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) 1.75 8.93 -68.47 2 10 0 119 469.542 9 ↓
Mid Mid (pH 6-8) 1.75 8.46 -73.15 1 10 -1 118 468.534 9 ↓

Analogs

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Popular Name: 2-(4-acetylpiperazin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic 2-(4-acetylpiperazin-1-yl)-5-[(3…

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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) 1.61 8.59 -67.55 1 8 -1 106 401.83 4 ↓
Mid Mid (pH 6-8) 1.61 9.12 -68.7 2 8 0 107 402.838 4 ↓

Analogs

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Popular Name: 5-[(3-chlorobenzoyl)amino]-2-[4-[2-(3-methoxypropylamino)-2-oxo-ethyl]piperazin-1-yl]pyridine-3-carb 5-[(3-chlorobenzoyl)amino]-2-[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) 2.11 6.51 -74.45 2 10 -1 127 488.952 10 ↓
Mid Mid (pH 6-8) 2.11 6.98 -71.61 3 10 0 128 489.96 10 ↓

Parameters Provided:

ring.id = 96637
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 = 96637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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