UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3E)-1-ethyl-5-nitro-3-(5-oxo-2-sulfanyl-1H-imidazol-4-ylidene)indolin-2-one (3E)-1-ethyl-5-nitro-3-(5-oxo-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) 1.90 2.64 -108 0 8 -2 123 316.298 3 ↓
Mid Mid (pH 6-8) 1.44 4.69 -37.47 1 8 -1 120 317.306 3 ↓
Lo Low (pH 4.5-6) 1.44 3.89 -15.76 2 8 0 117 318.314 3 ↓

Analogs

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Popular Name: (3Z)-1,7-dimethyl-3-(5-oxo-2-sulfanyl-1H-imidazol-4-ylidene)indolin-2-one (3Z)-1,7-dimethyl-3-(5-oxo-2-sul…

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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) 1.99 1.4 -111.46 0 5 -2 77 271.301 1 ↓
Mid Mid (pH 6-8) 1.99 0.59 -47.28 1 5 -1 74 272.309 1 ↓
Lo Low (pH 4.5-6) 1.53 3.44 -40.7 1 5 -1 74 272.309 1 ↓

Analogs

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Popular Name: 5-fluoro-3-(5-oxo-2-thioxo-4-imidazolidinylidene)-1,3-dihydro-2H-indol-2-one 5-fluoro-3-(5-oxo-2-thioxo-4-imi…

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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) 0.68 -0.96 -103.72 1 5 -2 88 261.237 1 ↓
Mid Mid (pH 6-8) 0.68 -1.77 -47.47 2 5 -1 85 262.245 1 ↓
Mid Mid (pH 6-8) 0.23 1.08 -35.67 2 5 -1 85 262.245 1 ↓

Analogs

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Popular Name: 1-methyl-3-(5-oxo-2-thioxo-4-imidazolidinylidene)-1,3-dihydro-2H-indol-2-one 1-methyl-3-(5-oxo-2-thioxo-4-imi…

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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 0.97 -110.29 0 5 -2 77 257.274 1 ↓
Mid Mid (pH 6-8) 1.58 0.17 -47.24 1 5 -1 74 258.282 1 ↓
Mid Mid (pH 6-8) 1.13 3.02 -40.16 1 5 -1 74 258.282 1 ↓

Analogs

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Popular Name: (3Z)-5-bromo-1-methyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3Z)-5-bromo-1-methyl-3-(5-oxo-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) 2.37 1.59 -106.53 0 5 -2 77 336.17 1 ↓
Mid Mid (pH 6-8) 1.91 3.63 -37.22 1 5 -1 74 337.178 1 ↓
Mid Mid (pH 6-8) 2.37 0.78 -46.62 1 5 -1 74 337.178 1 ↓

Analogs

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Popular Name: BRD-K00706946-001-01-2 BRD-K00706946-001-01-2

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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) 1.96 1.93 -111.7 0 5 -2 77 271.301 2 ↓
Mid Mid (pH 6-8) 1.96 1.12 -47.22 1 5 -1 74 272.309 2 ↓
Mid Mid (pH 6-8) 1.50 3.97 -40.66 1 5 -1 74 272.309 2 ↓

Analogs

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Popular Name: 1-butyl-3-(5-oxo-2-thioxo-4-imidazolidinylidene)-1,3-dihydro-2H-indol-2-one 1-butyl-3-(5-oxo-2-thioxo-4-imid…

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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) 3.02 2.66 -46.87 1 5 -1 74 300.363 4 ↓
Mid Mid (pH 6-8) 2.56 5.51 -40.88 1 5 -1 74 300.363 4 ↓
Mid Mid (pH 6-8) 3.02 3.47 -112.53 0 5 -2 77 299.355 4 ↓

Analogs

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Popular Name: (3Z)-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3Z)-3-(5-oxo-2-thioxo-imidazoli…

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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) 1.52 -1.03 -106.9 1 5 -2 88 243.247 1 ↓
Mid Mid (pH 6-8) 1.52 -1.84 -46.44 2 5 -1 85 244.255 1 ↓
Mid Mid (pH 6-8) 1.06 1.01 -38.25 2 5 -1 85 244.255 1 ↓

Analogs

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Popular Name: (3E)-1,7-dimethyl-5-nitro-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3E)-1,7-dimethyl-5-nitro-3-(5-o…

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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) 1.90 2.1 -106.77 0 8 -2 123 316.298 2 ↓
Mid Mid (pH 6-8) 1.44 4.15 -36.82 1 8 -1 120 317.306 2 ↓
Lo Low (pH 4.5-6) 1.44 3.35 -15.45 2 8 0 117 318.314 2 ↓

Analogs

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Popular Name: 7-bromo-5-methyl-3-(5-oxo-2-thioxo-4-imidazolidinylidene)-1,3-dihydro-2H-indol-2-one 7-bromo-5-methyl-3-(5-oxo-2-thio…

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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 0.23 -102.43 1 5 -2 88 336.17 1 ↓
Mid Mid (pH 6-8) 2.22 2.26 -35.81 2 5 -1 85 337.178 1 ↓
Lo Low (pH 4.5-6) 2.22 1.46 -9.02 3 5 0 82 338.186 1 ↓

Analogs

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Popular Name: (3Z)-1-methyl-5-nitro-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3Z)-1-methyl-5-nitro-3-(5-oxo-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) 1.52 1.7 -106.72 0 8 -2 123 302.271 2 ↓
Mid Mid (pH 6-8) 1.06 3.73 -36.98 1 8 -1 120 303.279 2 ↓
Lo Low (pH 4.5-6) 1.06 2.93 -16.17 2 8 0 117 304.287 2 ↓

Analogs

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Popular Name: (3Z)-1,5-dimethyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3Z)-1,5-dimethyl-3-(5-oxo-2-thi…

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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 1.64 -111.66 0 5 -2 77 271.301 1 ↓
Mid Mid (pH 6-8) 1.55 2.88 -10.57 2 5 0 71 273.317 1 ↓
Mid Mid (pH 6-8) 1.55 3.68 -40.54 1 5 -1 74 272.309 1 ↓

Analogs

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Popular Name: (3E)-4-chloro-7-methyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3E)-4-chloro-7-methyl-3-(5-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) 2.55 -1.12 -204.53 0 5 -3 86 290.711 1 ↓
Mid Mid (pH 6-8) 2.09 2 -38.71 2 5 -1 85 292.727 1 ↓
Mid Mid (pH 6-8) 2.55 -0.03 -108.86 1 5 -2 88 291.719 1 ↓

Analogs

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Popular Name: (3E)-6-chloro-7-methyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3E)-6-chloro-7-methyl-3-(5-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) 2.55 0.05 -100.62 1 5 -2 88 291.719 1 ↓
Mid Mid (pH 6-8) 2.09 2.09 -34.43 2 5 -1 85 292.727 1 ↓
Mid Mid (pH 6-8) 2.55 -0.76 -41.92 2 5 -1 85 292.727 1 ↓

Analogs

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Popular Name: (3Z)-5-iodo-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3Z)-5-iodo-3-(5-oxo-2-thioxo-im…

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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) 2.58 0.07 -102.96 1 5 -2 88 369.143 1 ↓
Mid Mid (pH 6-8) 2.58 -0.75 -45.68 2 5 -1 85 370.151 1 ↓
Mid Mid (pH 6-8) 2.12 2.1 -35.1 2 5 -1 85 370.151 1 ↓

Analogs

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Popular Name: BRD-K71380401-001-01-8 BRD-K71380401-001-01-8

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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) 2.41 0.41 -108.67 1 5 -2 88 271.301 2 ↓
Mid Mid (pH 6-8) 1.95 2.44 -38.52 2 5 -1 85 272.309 2 ↓
Mid Mid (pH 6-8) 2.41 -0.41 -47.29 2 5 -1 85 272.309 2 ↓

Analogs

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Popular Name: (3E)-5-bromo-7-methyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)indolin-2-one (3E)-5-bromo-7-methyl-3-(5-oxo-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) 2.68 0.23 -103.64 1 5 -2 88 336.17 1 ↓
Mid Mid (pH 6-8) 2.22 2.26 -35.55 2 5 -1 85 337.178 1 ↓
Lo Low (pH 4.5-6) 2.22 1.47 -10.88 3 5 0 82 338.186 1 ↓

Parameters Provided:

ring.id = 159915
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 159915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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