UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1S,2R,4R)-2,4-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) 1.06 6.11 -5.54 1 6 0 69 266.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1S,2R,4S)-2,4-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) 1.06 5.5 -5.42 1 6 0 69 266.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1R,2R,4R)-2,4-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) 1.06 5.83 -5.39 1 6 0 69 266.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-2,4-dimethyl-1,2,4-triazine-3,5-dione 6-[[(1R,2R,4S)-2,4-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) 1.06 5.59 -5.45 1 6 0 69 266.345 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R,4R)-2,4-dimethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2R,4R)-2,4-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) 0.92 2.38 -5.06 3 6 0 91 238.291 2 ↓
Hi High (pH 8-9.5) 1.38 0.73 -37.29 2 6 -1 94 237.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R,4S)-2,4-dimethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2R,4S)-2,4-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) 0.92 1.78 -4.95 3 6 0 91 238.291 2 ↓
Hi High (pH 8-9.5) 1.38 0.11 -36.98 2 6 -1 94 237.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R,4R)-2,4-dimethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2R,4R)-2,4-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) 0.92 2.11 -5 3 6 0 91 238.291 2 ↓
Hi High (pH 8-9.5) 1.38 0.45 -37 2 6 -1 94 237.283 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R,4S)-2,4-dimethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2R,4S)-2,4-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) 0.92 1.87 -4.98 3 6 0 91 238.291 2 ↓
Hi High (pH 8-9.5) 1.38 0.22 -37.11 2 6 -1 94 237.283 2 ↓

Analogs

42253551
42253551
42253555
42253555
42253559
42253559
52340992
52340992
35179792
35179792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2R)-2-ethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2R)-2-ethylcyclohexyl]am…

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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) 1.42 2.42 -5.05 3 6 0 91 238.291 3 ↓
Hi High (pH 8-9.5) 1.88 0.76 -37.41 2 6 -1 94 237.283 3 ↓

Analogs

42253555
42253555
42253559
42253559
52340992
52340992
42253547
42253547
35179792
35179792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1S,2S)-2-ethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1S,2S)-2-ethylcyclohexyl]am…

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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) 1.42 2.15 -4.97 3 6 0 91 238.291 3 ↓
Hi High (pH 8-9.5) 1.88 0.48 -37.26 2 6 -1 94 237.283 3 ↓

Analogs

42253559
42253559
52340992
52340992
42253547
42253547
42253551
42253551
35179792
35179792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2R)-2-ethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2R)-2-ethylcyclohexyl]am…

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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) 1.42 2.15 -5.02 3 6 0 91 238.291 3 ↓
Hi High (pH 8-9.5) 1.88 0.48 -37.23 2 6 -1 94 237.283 3 ↓

Analogs

52340992
52340992
42253547
42253547
42253551
42253551
42253555
42253555
35179792
35179792

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R,2S)-2-ethylcyclohexyl]amino]-2H-1,2,4-triazine-3,5-dione 6-[[(1R,2S)-2-ethylcyclohexyl]am…

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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) 1.42 2.43 -5.04 3 6 0 91 238.291 3 ↓
Hi High (pH 8-9.5) 1.88 0.76 -37.42 2 6 -1 94 237.283 3 ↓

Parameters Provided:

ring.id = 524736
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 = 524736 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=524736&filter.purchasability=annotated

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