UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2S)-N-[(1S)-2-[[(1S)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl] (1R,2S)-N-[(1S)-2-[[(1S)-2-amino…

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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 689 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 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) 2.63 5.69 -23.15 8 10 0 177 617.722 13 ↓
Mid Mid (pH 6-8) 2.63 6.01 -55.09 9 10 1 178 618.73 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-2-[[(1R)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl] (1R,2S)-N-[(1S)-2-[[(1R)-2-amino…

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 689 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 689 0.19 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.8 0.27 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) 2.63 5.71 -23.84 8 10 0 177 617.722 13 ↓
Mid Mid (pH 6-8) 2.63 6.03 -54.72 9 10 1 178 618.73 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(1S)-2-[[(1S)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl] (1S,2R)-N-[(1S)-2-[[(1S)-2-amino…

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 366 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 92 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 366 0.20 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.5 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 366 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.5 0.27 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) 2.63 6.1 -25.19 8 10 0 177 617.722 13 ↓
Mid Mid (pH 6-8) 2.63 6.42 -55.51 9 10 1 178 618.73 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-[(1S)-2-[[(1R)-2-amino-1-[(4-fluorophenyl)methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl] (1S,2R)-N-[(1S)-2-[[(1R)-2-amino…

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 366 0.20 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 92 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 366 0.20 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.5 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 366 0.20 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.5 0.27 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) 2.63 6.12 -27.11 8 10 0 177 617.722 13 ↓
Mid Mid (pH 6-8) 2.63 6.44 -56.22 9 10 1 178 618.73 13 ↓

Parameters Provided:

ring.id = 471778
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 = 471778 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471778&filter.purchasability=annotated

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