UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36215726
36215726
36215728
36215728
36215730
36215730
39684007
39684007
39684008
39684008

Draw Identity 99% 90% 80% 70%

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

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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 8160 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6800 0.20 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5410 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8160 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6800 0.20 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 5410 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) -0.27 -3.11 -81.31 10 12 1 207 505.596 7 ↓
Mid Mid (pH 6-8) -0.27 -3.43 -30.01 9 12 0 206 504.588 7 ↓

Analogs

36215728
36215728
36215730
36215730
39684007
39684007
39684008
39684008
39685884
39685884

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4S,7S)-7-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-isobutyl-3,6,12-trioxo-2,5,11-tria (1S,4S,7S)-7-[[(2R)-2-amino-3-(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 8160 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6800 0.20 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5410 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8160 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6800 0.20 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 5410 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) -0.27 -3.12 -79.49 10 12 1 207 505.596 7 ↓
Mid Mid (pH 6-8) -0.27 -3.43 -29.06 9 12 0 206 504.588 7 ↓

Analogs

36215730
36215730
39684007
39684007
39684008
39684008
39685884
39685884
39685885
39685885

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4R,7S)-7-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-isobutyl-3,6,12-trioxo-2,5,11-tria (1R,4R,7S)-7-[[(2R)-2-amino-3-(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 8160 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6800 0.20 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5410 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8160 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6800 0.20 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 5410 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) -0.27 -1.25 -92.21 10 12 1 207 505.596 7 ↓
Mid Mid (pH 6-8) -0.27 -1.57 -40.04 9 12 0 206 504.588 7 ↓

Analogs

39684007
39684007
39684008
39684008
39685884
39685884
39685885
39685885
36215722
36215722

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S,7S)-7-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-isobutyl-3,6,12-trioxo-2,5,11-tria (1R,4S,7S)-7-[[(2R)-2-amino-3-(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 8160 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6800 0.20 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5410 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 8160 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6800 0.20 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 5410 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) -0.27 -1.32 -89.36 10 12 1 207 505.596 7 ↓
Mid Mid (pH 6-8) -0.27 -1.63 -37.94 9 12 0 206 504.588 7 ↓

Parameters Provided:

ring.id = 87000
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 = 87000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87000&filter.purchasability=annotated

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