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) 3.23 7.53 -59.78 3 6 1 89 350.464 6 ↓
Mid Mid (pH 6-8) 3.69 5.11 -42.84 2 6 0 92 349.456 6 ↓

Analogs

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Popular Name: allyl allyl

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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) 3.41 8.29 -59.8 3 6 1 89 362.475 7 ↓
Hi High (pH 8-9.5) 3.41 6.52 -19.75 2 6 0 84 361.467 7 ↓
Mid Mid (pH 6-8) 3.86 5.88 -43.44 2 6 0 92 361.467 7 ↓

Analogs

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Popular Name: isopropyl isopropyl

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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) 3.50 8.44 -60.05 3 6 1 89 364.491 6 ↓
Hi High (pH 8-9.5) 3.50 6.66 -20.13 2 6 0 84 363.483 6 ↓
Mid Mid (pH 6-8) 3.96 6.03 -44.02 2 6 0 92 363.483 6 ↓

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) 2.76 6.79 -60.21 3 6 1 89 336.437 5 ↓
Hi High (pH 8-9.5) 2.76 5.01 -20.42 2 6 0 84 335.429 5 ↓
Mid Mid (pH 6-8) 3.22 4.38 -43.88 2 6 0 92 335.429 5 ↓

Analogs

41863595
41863595
41863596
41863596
41863597
41863597
42187229
42187229
31934754
31934754

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Popular Name: 2-[(1R)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4- 2-[(1R)-1-[[(1R,2S,3S)-2,3-dimet…

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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) 3.95 8.16 -47.01 3 4 1 62 334.509 3 ↓
Hi High (pH 8-9.5) 4.41 5.88 -38.83 2 4 0 65 333.501 3 ↓

Analogs

41863596
41863596
41863597
41863597
42187229
42187229
41863594
41863594
31934754
31934754

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4- 2-[(1S)-1-[[(1R,2S,3S)-2,3-dimet…

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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) 3.95 8.16 -46.4 3 4 1 62 334.509 3 ↓
Hi High (pH 8-9.5) 4.41 5.67 -42.54 2 4 0 65 333.501 3 ↓

Analogs

41863597
41863597
41863594
41863594
41863595
41863595
31934748
31934748
31934754
31934754

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4- 2-[(1R)-1-[[(1S,2S,3S)-2,3-dimet…

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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) 3.95 8.38 -47.54 3 4 1 62 334.509 3 ↓
Hi High (pH 8-9.5) 4.41 5.67 -43.75 2 4 0 65 333.501 3 ↓

Analogs

41863594
41863594
41863595
41863595
41863596
41863596
31934748
31934748

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4- 2-[(1S)-1-[[(1S,2S,3S)-2,3-dimet…

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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) 3.95 8.13 -45.98 3 4 1 62 334.509 3 ↓
Hi High (pH 8-9.5) 4.41 5.86 -38.16 2 4 0 65 333.501 3 ↓

Parameters Provided:

ring.id = 74810
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 = 74810 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74810&filter.purchasability=annotated

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