UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216394
36216394
36216401
36216401

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013198 DNC013198

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 7 0.29 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 498 0.22 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 10 0.28 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7.04 0.29 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 498 0.22 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.27 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7.04 0.29 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 498 0.22 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2.27 0.30 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 9.91 0.28 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 11.9 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) -0.59 -1.19 -51.86 10 12 1 207 551.624 7 ↓
Mid Mid (pH 6-8) -0.59 -1.51 -17.67 9 12 0 206 550.616 7 ↓

Analogs

36216401
36216401
36216392
36216392

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013197 DNC013197

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 2 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 30 0.26 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 6 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.92 0.31 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 30.4 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.05 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.92 0.31 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 30.4 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.05 0.31 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 4.38 0.29 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 5.63 0.29 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) -0.59 -2.22 -59.61 10 12 1 207 551.624 7 ↓
Mid Mid (pH 6-8) -0.59 -2.53 -16.84 9 12 0 206 550.616 7 ↓

Analogs

36216392
36216392

Draw Identity 99% 90% 80% 70%

Popular Name: DNC013201 DNC013201

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 1 0.32 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 58 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 0 0.00 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 1.25 0.31 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 57.6 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.616 0.32 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.25 0.31 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 57.6 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.616 0.32 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.275 0.33 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.898 0.32 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) -0.59 -0.94 -64.88 10 12 1 207 551.624 7 ↓
Mid Mid (pH 6-8) -0.59 -1.26 -20.72 9 12 0 206 550.616 7 ↓

Parameters Provided:

ring.id = 87489
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 = 87489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87489&filter.purchasability=annotated

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