UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S,6R,15R)-3-(1H-indol-3-ylmethyl)-2,5,11,14-tetraoxo-1,4,10,13 (2S)-2-amino-3-(4-hydroxyphenyl)…

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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 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.27 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 28 0.23 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 16 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10.3 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.09 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 10.3 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.09 0.27 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 27.5 0.24 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 16.1 0.24 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) -0.50 0.9 -77.31 9 13 1 200 618.715 6 ↓
Mid Mid (pH 6-8) -0.50 0.58 -28.64 8 13 0 199 617.707 6 ↓

Analogs

36215443
36215443

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Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S,6S,15R)-3-(2-naphthylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-te (2S)-2-amino-3-(4-hydroxyphenyl)…

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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 2140 0.17 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 81 0.22 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1220 0.18 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 10000 0.15 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.3 0.22 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2140 0.17 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.3 0.22 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1220 0.18 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 10000 0.15 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) 0.53 2.94 -61.71 8 12 1 185 629.738 6 ↓
Mid Mid (pH 6-8) 0.53 2.62 -24.41 7 12 0 183 628.73 6 ↓

Analogs

36215435
36215435

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Popular Name: (2S)-2-amino-N-[(3S,6S,15R)-3-benzyl-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6- (2S)-2-amino-N-[(3S,6S,15R)-3-be…

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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 13 0.26 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1280 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 13 0.26 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 5 0.28 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 70 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 13.2 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.881 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 13.2 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.881 0.30 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 2.14 0.29 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 4.98 0.28 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) -0.65 0.69 -61.43 8 12 1 185 579.678 6 ↓
Mid Mid (pH 6-8) -0.65 0.38 -22.91 7 12 0 183 578.67 6 ↓

Analogs

36215433
36215433

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Popular Name: (2S)-2-amino-N-[(3S,6S,15S)-3-benzyl-2,5,11,14-tetraoxo-1,4,10,13-tetrazabicyclo[13.3.0]octadecan-6- (2S)-2-amino-N-[(3S,6S,15S)-3-be…

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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 1280 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.28 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 13 0.26 Functional ≤ 10μM
Z50594-4-O Mus Musculus (cluster #4 Of 9), Other Other 70 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.99 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1280 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.99 0.28 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 13.4 0.26 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 69.9 0.24 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) -0.65 1.73 -65.57 8 12 1 185 579.678 6 ↓
Mid Mid (pH 6-8) -0.65 1.41 -24.99 7 12 0 183 578.67 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S,6R,15R)-3-(1-naphthylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-te (2S)-2-amino-3-(4-hydroxyphenyl)…

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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 24 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.26 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 15 0.24 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 30 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 23.6 0.23 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.42 0.26 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 23.6 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 3.42 0.26 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 14.9 0.24 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 29.9 0.23 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) 0.51 3.15 -74.84 8 12 1 185 629.738 6 ↓
Mid Mid (pH 6-8) 0.51 2.86 -26.88 7 12 0 183 628.73 6 ↓

Analogs

36215431
36215431

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-3-(4-hydroxyphenyl)-N-[(3S,6S,15S)-3-(2-naphthylmethyl)-2,5,11,14-tetraoxo-1,4,10,13-te (2S)-2-amino-3-(4-hydroxyphenyl)…

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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 2140 0.17 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 81 0.22 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1220 0.18 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 10000 0.15 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.3 0.22 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2140 0.17 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.3 0.22 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1220 0.18 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 10000 0.15 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) 0.53 3.99 -66.17 8 12 1 185 629.738 6 ↓
Mid Mid (pH 6-8) 0.53 3.67 -26.58 7 12 0 183 628.73 6 ↓

Parameters Provided:

ring.id = 86667
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 = 86667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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