UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36215746
36215746
36215748
36215748
36215751
36215751
34376130
34376130

Draw Identity 99% 90% 80% 70%

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

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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 4990 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1760 0.24 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8750 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4990 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1760 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 8750 0.21 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) -2.36 -5.14 -61.85 10 12 1 207 463.515 5 ↓
Mid Mid (pH 6-8) -2.36 -5.44 -21.37 9 12 0 206 462.507 5 ↓

Analogs

36215748
36215748
36215751
36215751
34376130
34376130
36215743
36215743

Draw Identity 99% 90% 80% 70%

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

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 4990 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1760 0.24 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8750 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4990 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1760 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 8750 0.21 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) -2.36 -5.14 -61.81 10 12 1 207 463.515 5 ↓
Mid Mid (pH 6-8) -2.36 -5.46 -20.9 9 12 0 206 462.507 5 ↓

Analogs

36215751
36215751
34376130
34376130
36215743
36215743

Draw Identity 99% 90% 80% 70%

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

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 4990 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1760 0.24 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8750 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4990 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1760 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 8750 0.21 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) -2.36 -4.51 -64.7 10 12 1 207 463.515 5 ↓
Mid Mid (pH 6-8) -2.36 -4.81 -20.85 9 12 0 206 462.507 5 ↓

Analogs

34376130
34376130
36215743
36215743

Draw Identity 99% 90% 80% 70%

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

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 4990 0.22 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1760 0.24 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8750 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 4990 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1760 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 8750 0.21 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) -2.36 -4.53 -64.84 10 12 1 207 463.515 5 ↓
Mid Mid (pH 6-8) -2.36 -4.86 -21.74 9 12 0 206 462.507 5 ↓

Parameters Provided:

ring.id = 87018
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 = 87018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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