UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(1S,5R)-6-[[(1R,2R)-2-phenylcyclopropyl]methyl]-6-azabicyclo[3.3.1]nonan-1-yl]phenol 3-[(1S,5R)-6-[[(1R,2R)-2-phenylc…

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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 800 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 390 0.35 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 47 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 800 0.33 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 390 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 47 0.39 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 800 0.33 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 390 0.35 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 47 0.39 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) 5.01 12 -42.98 2 2 1 25 348.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,5S)-6-[[(1S,2S)-2-phenylcyclopropyl]methyl]-6-azabicyclo[3.3.1]nonan-1-yl]phenol 3-[(1R,5S)-6-[[(1S,2S)-2-phenylc…

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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 165 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 72 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 165 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 72 0.38 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3 0.46 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 165 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 72 0.38 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3 0.46 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) 5.01 12 -42.28 2 2 1 25 348.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1S,5R)-6-[[(1S,2S)-2-phenylcyclopropyl]methyl]-6-azabicyclo[3.3.1]nonan-1-yl]phenol 3-[(1S,5R)-6-[[(1S,2S)-2-phenylc…

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 183 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 323 0.35 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 183 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 323 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.42 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 183 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 323 0.35 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.42 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) 5.01 11.97 -43.06 2 2 1 25 348.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R,5S)-6-[[(1S,2R)-2-phenylcyclopropyl]methyl]-6-azabicyclo[3.3.1]nonan-1-yl]phenol 3-[(1R,5S)-6-[[(1S,2R)-2-phenylc…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 5.01 11.74 -39.64 2 2 1 25 348.51 4 ↓

Parameters Provided:

ring.id = 469592
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 = 469592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=469592&filter.purchasability=annotated

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