UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216404
36216404

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Popular Name: DNC013196 DNC013196

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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 3 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 72 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.32 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.29 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3.34 0.30 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 71.5 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.17 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 3.34 0.30 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 71.5 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.17 0.31 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 3.64 0.30 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 11.2 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) -0.10 -1.63 -58.63 10 12 1 207 553.64 7 ↓
Mid Mid (pH 6-8) -0.10 -1.93 -15.78 9 12 0 206 552.632 7 ↓

Analogs

36216396
36216396

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Popular Name: DNC013200 DNC013200

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 6 0.29 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 309 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.30 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.30 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 5.87 0.29 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 309 0.23 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.34 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 5.87 0.29 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 309 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.34 0.30 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 3.19 0.30 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 1.02 0.31 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) -0.10 -0.58 -63.2 10 12 1 207 553.64 7 ↓
Mid Mid (pH 6-8) -0.10 -0.88 -18.59 9 12 0 206 552.632 7 ↓

Parameters Provided:

ring.id = 87491
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 = 87491 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87491&filter.purchasability=annotated

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