UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

16577727
16577727
16577730
16577730
16577734
16577734
31726187
31726187
31726188
31726188

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Popular Name: 3-(3-nitrophenyl)-1-[[(1S,5R)-1,3,3-trimethyl-5-[(3-nitrophenyl)carbamoylamino]cyclohexyl]methyl]ure 3-(3-nitrophenyl)-1-[[(1S,5R)-1,…

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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) 4.88 9.88 -17.7 4 12 0 174 498.54 7 ↓

Analogs

16577730
16577730
16577734
16577734
31726187
31726187
31726188
31726188
31726189
31726189

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-nitrophenyl)-1-[[(1S,5S)-1,3,3-trimethyl-5-[(3-nitrophenyl)carbamoylamino]cyclohexyl]methyl]ure 3-(3-nitrophenyl)-1-[[(1S,5S)-1,…

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Activity (Go SEA)

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) 4.88 10.56 -18.83 4 12 0 174 498.54 7 ↓

Analogs

16577734
16577734
31726187
31726187
31726188
31726188
31726189
31726189
31726190
31726190

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-nitrophenyl)-1-[[(1R,5R)-1,3,3-trimethyl-5-[(3-nitrophenyl)carbamoylamino]cyclohexyl]methyl]ure 3-(3-nitrophenyl)-1-[[(1R,5R)-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.88 10.56 -18.3 4 12 0 174 498.54 7 ↓

Analogs

31726187
31726187
31726188
31726188
31726189
31726189
31726190
31726190
16577724
16577724

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-nitrophenyl)-1-[[(1R,5S)-1,3,3-trimethyl-5-[(3-nitrophenyl)carbamoylamino]cyclohexyl]methyl]ure 3-(3-nitrophenyl)-1-[[(1R,5S)-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.88 9.88 -18.34 4 12 0 174 498.54 7 ↓

Parameters Provided:

ring.id = 256597
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 = 256597 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=256597&filter.purchasability=annotated

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