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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-bromo-N-(hydroxy-methyl-oxo-BLAHyl)acetamide 2-bromo-N-(hydroxy-methyl-oxo-BL…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10 0.43 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 10 0.43 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.43 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 10 0.43 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10 0.43 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 10 0.43 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.43 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 10 0.43 Binding ≤ 10μM

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) 0.93 3.63 -51.13 3 6 1 80 420.283 2 ↓
Hi High (pH 8-9.5) 0.93 1.58 -11.87 2 6 0 79 419.275 2 ↓

Analogs

34605670
34605670
39294744
39294744
4095712
4095712

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Popular Name: methoxy-methyl-BLAHone methoxy-methyl-BLAHone

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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) 1.22 7.75 -66.51 1 4 1 40 298.362 1 ↓

Analogs

40791248
40791248
26263098
26263098

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Popular Name: bromo-(cyclopropylmethyl)-hydroxy-BLAHone bromo-(cyclopropylmethyl)-hydrox…

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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) 2.70 6.82 -57.57 2 4 1 51 403.296 2 ↓
Mid Mid (pH 6-8) 2.70 4.93 -11.49 1 4 0 50 402.288 2 ↓

Analogs

26271028
26271028

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Popular Name: cyclopropylmethyl-hydroxy-nitro-BLAHone cyclopropylmethyl-hydroxy-nitro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 41 0.38 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 580 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 41.2 0.38 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 330 0.34 Functional ≤ 10μM

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) 1.74 4.49 -13.5 1 7 0 96 368.389 3 ↓
Lo Low (pH 4.5-6) 1.74 6.38 -62.55 2 7 1 97 369.397 3 ↓

Analogs

26271028
26271028

Draw Identity 99% 90% 80% 70%

Popular Name: hydroxy-methyl-nitro-BLAHone hydroxy-methyl-nitro-BLAHone

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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) 0.87 2.15 -13.66 1 7 0 96 328.324 1 ↓
Lo Low (pH 4.5-6) 0.87 4.19 -64.91 2 7 1 97 329.332 1 ↓

Analogs

26260621
26260621

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Popular Name: chloro-hydroxy-methyl-BLAHone chloro-hydroxy-methyl-BLAHone

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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) 1.69 2.53 -11.98 1 4 0 50 317.772 0 ↓
Mid Mid (pH 6-8) 1.69 4.59 -60.19 2 4 1 51 318.78 0 ↓

Parameters Provided:

ring.id = 87026
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 = 87026 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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