UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216376
36216376
39267154
39267154

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-acetamido-N-[3-oxo-3-(N-(1-phenethyl-4-piperidyl)anilino)propyl]-3-phenyl-propanamide (2S)-2-acetamido-N-[3-oxo-3-(N-(…

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 7600 0.18 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2680 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 7600 0.18 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2680 0.20 Binding ≤ 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) 3.23 16.06 -52.05 3 7 1 83 541.716 12 ↓

Analogs

39267154
39267154
36216373
36216373

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-acetamido-N-[3-oxo-3-(N-(1-phenethyl-4-piperidyl)anilino)propyl]-3-phenyl-propanamide (2R)-2-acetamido-N-[3-oxo-3-(N-(…

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 7600 0.18 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2680 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 7600 0.18 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2680 0.20 Binding ≤ 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) 3.23 16.05 -51.96 3 7 1 83 541.716 12 ↓

Parameters Provided:

ring.id = 87476
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 = 87476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87476&filter.purchasability=annotated

Embed Link to Results