UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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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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 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

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)…

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 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 = 86680
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 = 86680 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86680&filter.purchasability=annotated

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