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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: dioxo-[(5-phenylisoxazol-3-yl)methyl]BLAHcarboxamide dioxo-[(5-phenylisoxazol-3-yl)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) 1.63 5.76 -51.01 3 10 1 140 423.434 4 ↓
Hi High (pH 8-9.5) 1.82 4.1 -62.44 1 10 -1 142 421.418 4 ↓
Mid Mid (pH 6-8) 1.63 5.24 -28.02 2 10 0 138 422.426 4 ↓

Analogs

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Popular Name: [2-(isopropylamino)-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-(isopropylamino)-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) -0.83 1.64 -50.44 4 10 1 143 365.395 4 ↓
Hi High (pH 8-9.5) -0.63 0 -60.87 2 10 -1 145 363.379 4 ↓
Mid Mid (pH 6-8) -0.83 1.11 -29.12 3 10 0 141 364.387 4 ↓

Analogs

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Popular Name: (3-methylisoxazol-5-yl)methyl-dioxo-BLAHcarboxamide (3-methylisoxazol-5-yl)methyl-di…

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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) -0.07 2.85 -51.58 3 10 1 140 361.363 3 ↓
Hi High (pH 8-9.5) 0.13 1.21 -59.91 1 10 -1 142 359.347 3 ↓
Mid Mid (pH 6-8) -0.07 2.33 -27.45 2 10 0 138 360.355 3 ↓

Analogs

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Popular Name: (4,5-dimethyloxazol-2-yl)methyl-dioxo-BLAHcarboxamide (4,5-dimethyloxazol-2-yl)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) -0.04 2.36 -46.28 3 10 1 140 375.39 3 ↓
Hi High (pH 8-9.5) 0.15 0.71 -53.55 1 10 -1 142 373.374 3 ↓
Mid Mid (pH 6-8) -0.04 1.84 -23.35 2 10 0 138 374.382 3 ↓

Analogs

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Popular Name: [2-(cyclopentylamino)-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-(cyclopentylamino)-2-oxo-ethy…

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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) -0.10 2.49 -29.21 3 10 0 141 390.425 4 ↓
Hi High (pH 8-9.5) 0.09 1.37 -60.96 2 10 -1 145 389.417 4 ↓

Analogs

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Popular Name: dioxo-[(1-phenylpyrazol-3-yl)methyl]BLAHcarboxamide dioxo-[(1-phenylpyrazol-3-yl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 6.21 -47.95 3 10 1 131 422.45 4 ↓
Hi High (pH 8-9.5) 1.14 4.56 -64.27 1 10 -1 134 420.434 4 ↓
Mid Mid (pH 6-8) 0.95 5.7 -27.64 2 10 0 130 421.442 4 ↓

Analogs

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Popular Name: (4-chlorophenyl)methyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-dioxo-BLA…

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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) 1.66 5.17 -25.32 2 8 0 112 389.824 3 ↓
Hi High (pH 8-9.5) 1.86 4.05 -56.26 1 8 -1 116 388.816 3 ↓

Analogs

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Popular Name: (4-cyanophenyl)methyl-dioxo-BLAHcarboxamide (4-cyanophenyl)methyl-dioxo-BLAH…

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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) 0.74 5.04 -29.68 2 9 0 136 380.389 3 ↓
Hi High (pH 8-9.5) 0.94 3.91 -58.73 1 9 -1 140 379.381 3 ↓

Analogs

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Popular Name: dioxo-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]BLAHcarboxamide dioxo-[2-oxo-2-[[(1S)-1-phenylet…

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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 4.68 -51.11 4 10 1 143 427.466 5 ↓
Hi High (pH 8-9.5) 0.65 3.04 -59.01 2 10 -1 145 425.45 5 ↓
Mid Mid (pH 6-8) 0.45 4.17 -28.35 3 10 0 141 426.458 5 ↓

Analogs

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Popular Name: dioxo-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]BLAHcarboxamide dioxo-[2-oxo-2-[[(1R)-1-phenylet…

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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 4.69 -52.08 4 10 1 143 427.466 5 ↓
Hi High (pH 8-9.5) 0.65 3.04 -60.78 2 10 -1 145 425.45 5 ↓
Mid Mid (pH 6-8) 0.45 4.18 -29.53 3 10 0 141 426.458 5 ↓

Analogs

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Popular Name: dioxo-[2-oxo-2-(phenethylamino)ethyl]BLAHcarboxamide dioxo-[2-oxo-2-(phenethylamino)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) 0.30 4.61 -54.09 4 10 1 143 427.466 6 ↓
Hi High (pH 8-9.5) 0.50 2.98 -62.02 2 10 -1 145 425.45 6 ↓
Mid Mid (pH 6-8) 0.30 4.09 -31.4 3 10 0 141 426.458 6 ↓

Analogs

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Popular Name: [2-[[(1R)-1,2-dimethylpropyl]amino]-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-[[(1R)-1,2-dimethylpropyl]ami…

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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) -0.05 2.85 -50.46 4 10 1 143 393.449 5 ↓
Hi High (pH 8-9.5) 0.14 1.5 -60.73 2 10 -1 145 391.433 5 ↓
Mid Mid (pH 6-8) -0.05 2.31 -28.73 3 10 0 141 392.441 5 ↓

Analogs

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Popular Name: [2-[[(1S)-1,2-dimethylpropyl]amino]-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-[[(1S)-1,2-dimethylpropyl]ami…

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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) -0.05 3.14 -50.69 4 10 1 143 393.449 5 ↓
Hi High (pH 8-9.5) 0.14 1.22 -60.12 2 10 -1 145 391.433 5 ↓
Mid Mid (pH 6-8) -0.05 2.61 -28.88 3 10 0 141 392.441 5 ↓

Analogs

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Popular Name: dioxo-[2-oxo-2-(p-tolylmethylamino)ethyl]BLAHcarboxamide dioxo-[2-oxo-2-(p-tolylmethylami…

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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 4.52 -51.02 4 10 1 143 427.466 5 ↓
Hi High (pH 8-9.5) 0.54 2.88 -59.66 2 10 -1 145 425.45 5 ↓
Mid Mid (pH 6-8) 0.34 4 -28.51 3 10 0 141 426.458 5 ↓

Analogs

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Popular Name: [2-(isobutylamino)-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-(isobutylamino)-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) -0.38 2.35 -50.78 4 10 1 143 379.422 5 ↓
Hi High (pH 8-9.5) -0.18 0.71 -59.95 2 10 -1 145 377.406 5 ↓
Mid Mid (pH 6-8) -0.38 1.82 -28.74 3 10 0 141 378.414 5 ↓

Analogs

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Popular Name: [2-[(2-fluorophenyl)methylamino]-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-[(2-fluorophenyl)methylamino]…

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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) 0.01 3.86 -49.92 4 10 1 143 431.429 5 ↓
Hi High (pH 8-9.5) 0.21 2.23 -58.62 2 10 -1 145 429.413 5 ↓
Mid Mid (pH 6-8) 0.01 3.34 -28 3 10 0 141 430.421 5 ↓

Analogs

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Popular Name: dioxo-[(2-propylthiazol-4-yl)methyl]BLAHcarboxamide dioxo-[(2-propylthiazol-4-yl)met…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.94 4.42 -44.98 3 9 1 126 405.485 5 ↓
Hi High (pH 8-9.5) 1.14 2.77 -60.27 1 9 -1 129 403.469 5 ↓
Mid Mid (pH 6-8) 0.94 3.9 -24.39 2 9 0 125 404.477 5 ↓

Analogs

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Popular Name: (2-cyanophenyl)methyl-dioxo-BLAHcarboxamide (2-cyanophenyl)methyl-dioxo-BLAH…

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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) 0.69 4.46 -51.47 3 9 1 137 381.397 3 ↓
Hi High (pH 8-9.5) 0.89 2.74 -66.16 1 9 -1 140 379.381 3 ↓
Mid Mid (pH 6-8) 0.69 3.95 -33.09 2 9 0 136 380.389 3 ↓

Analogs

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Popular Name: (4-bromophenyl)methyl-dioxo-BLAHcarboxamide (4-bromophenyl)methyl-dioxo-BLAH…

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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 5.27 -25.23 2 8 0 112 434.275 3 ↓
Hi High (pH 8-9.5) 1.99 4.15 -56.06 1 8 -1 116 433.267 3 ↓

Analogs

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Popular Name: dioxo-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]BLAHcarboxamide dioxo-[2-oxo-2-(2,2,2-trifluoroe…

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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) -0.58 0.78 -28.35 3 10 0 141 404.33 5 ↓
Hi High (pH 8-9.5) -0.38 -0.34 -57.34 2 10 -1 145 403.322 5 ↓

Analogs

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Popular Name: [2-[[(1S)-1-cyclopropylethyl]amino]-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-[[(1S)-1-cyclopropylethyl]ami…

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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) -0.30 2.98 -50.63 4 10 1 143 391.433 5 ↓
Hi High (pH 8-9.5) -0.11 1.35 -60.09 2 10 -1 145 389.417 5 ↓
Mid Mid (pH 6-8) -0.30 2.46 -28.65 3 10 0 141 390.425 5 ↓

Analogs

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Popular Name: [2-[[(1R)-1-cyclopropylethyl]amino]-2-oxo-ethyl]-dioxo-BLAHcarboxamide [2-[[(1R)-1-cyclopropylethyl]ami…

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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) -0.30 3.1 -50.81 4 10 1 143 391.433 5 ↓
Hi High (pH 8-9.5) -0.11 1.47 -60.69 2 10 -1 145 389.417 5 ↓
Mid Mid (pH 6-8) -0.30 2.58 -29.01 3 10 0 141 390.425 5 ↓

Parameters Provided:

ring.id = 431287
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 = 431287 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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