UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216048
36216048
27751805
27751805
27751822
27751822

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,7S)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-4-benzyl-3,6,12-trioxo-2,5,11-triazacyc (1R,4S,7S)-7-[[(2R)-2-amino-2-(4…

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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 2220 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 36 0.27 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 3880 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2220 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 36.2 0.27 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 3880 0.20 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) -1.67 -0.87 -36.96 9 12 0 206 524.578 6 ↓
Mid Mid (pH 6-8) -1.67 -0.56 -86.43 10 12 1 207 525.586 6 ↓

Analogs

36216045
36216045
27751805
27751805

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-4-benzyl-3,6,12-trioxo-2,5,11-triazacyc (1R,4S,7R)-7-[[(2R)-2-amino-2-(4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 2220 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.29 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 36 0.27 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 3880 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2220 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10.4 0.29 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 36.2 0.27 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 3880 0.20 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) -1.67 -1.55 -42.91 9 12 0 206 524.578 6 ↓
Mid Mid (pH 6-8) -1.67 -1.22 -78.01 10 12 1 207 525.586 6 ↓

Parameters Provided:

ring.id = 87250
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 = 87250 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87250&filter.purchasability=annotated

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