UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(Z)-2-anilinovinyl]-4-phenyl-cyclobut-3-ene-1,2-dione 3-[(Z)-2-anilinovinyl]-4-phenyl-…

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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) 3.26 9.28 -12.58 1 3 0 46 275.307 4 ↓

Analogs

36145971
36145971
36145972
36145972
36145974
36145974
6749142
6749142
6749143
6749143

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Popular Name: 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[[(1R,2S,3S)-2,3-dimethylcyclo…

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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) 4.93 9.46 -7.33 1 3 0 46 297.398 3 ↓

Analogs

36145972
36145972
36145974
36145974
36145969
36145969
6749142
6749142
6749143
6749143

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Popular Name: 3-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[[(1S,2S,3S)-2,3-dimethylcyclo…

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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) 4.93 9.56 -7.59 1 3 0 46 297.398 3 ↓

Analogs

36145974
36145974
36145969
36145969
36145971
36145971
6749142
6749142
6749143
6749143

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[[(1R,2S,3R)-2,3-dimethylcyclo…

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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) 4.93 10.11 -7.11 1 3 0 46 297.398 3 ↓

Analogs

36145969
36145969
36145971
36145971
36145972
36145972
6749142
6749142
6749143
6749143

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-(p-tolyl)cyclobut-3-ene-1,2-dione 3-[[(1S,2S,3R)-2,3-dimethylcyclo…

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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) 4.93 9.79 -7.5 1 3 0 46 297.398 3 ↓

Analogs

36145983
36145983
36145985
36145985
36145986
36145986

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Popular Name: 3-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione 3-[[(1R,2S,3S)-2,3-dimethylcyclo…

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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) 5.31 10.01 -7.5 1 3 0 46 311.425 3 ↓

Analogs

36145985
36145985
36145986
36145986
36145981
36145981

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Popular Name: 3-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione 3-[[(1S,2S,3S)-2,3-dimethylcyclo…

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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) 5.31 10.1 -7.69 1 3 0 46 311.425 3 ↓

Analogs

36145986
36145986
36145981
36145981
36145983
36145983

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Popular Name: 3-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione 3-[[(1R,2S,3R)-2,3-dimethylcyclo…

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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) 5.31 10.65 -7.36 1 3 0 46 311.425 3 ↓

Analogs

36145981
36145981
36145983
36145983
36145985
36145985

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione 3-[[(1S,2S,3R)-2,3-dimethylcyclo…

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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) 5.31 10.32 -7.64 1 3 0 46 311.425 3 ↓

Analogs

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Popular Name: 3-phenyl-4-[4-(2-pyridyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione 3-phenyl-4-[4-(2-pyridyl)piperaz…

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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) 2.36 7.72 -8.78 0 5 0 54 319.364 3 ↓
Mid Mid (pH 6-8) 2.36 8 -41.67 1 5 1 55 320.372 3 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-ylmethylamino)-4-(3,4-dimethylphenyl)cyclobut-3-ene-1,2-dione 3-(1,3-benzodioxol-5-ylmethylami…

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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 -13.29 1 5 0 65 335.359 4 ↓
Hi High (pH 8-9.5) 4.18 7.15 -34.97 0 5 -1 71 334.351 3 ↓

Analogs

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Popular Name: 3-(cyclohexyl-methyl-amino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione 3-(cyclohexyl-methyl-amino)-4-(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) 2.60 5.65 -12.25 1 6 0 76 340.379 3 ↓

Parameters Provided:

ring.id = 39810
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 = 39810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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