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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isobutylBLAHdiol isobutylBLAHdiol

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 0.41 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 49 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 154 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.51 0.42 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 48.8 0.33 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 153.9 0.31 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.51 0.42 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 48.8 0.33 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 153.9 0.31 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) 4.40 8.09 -50.97 3 4 1 58 415.557 2 ↓
Lo Low (pH 4.5-6) 4.40 8.47 -87.21 4 4 2 59 416.565 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAHdiol methylBLAHdiol

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 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 153 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 21 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.16 0.49 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 153 0.34 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 21.3 0.38 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.16 0.49 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 153 0.34 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 21.3 0.38 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) 3.28 6.02 -54.19 3 4 1 58 373.476 0 ↓
Hi High (pH 8-9.5) 3.28 3.74 -12.1 2 4 0 57 372.468 0 ↓
Lo Low (pH 4.5-6) 3.28 6.4 -87.87 4 4 2 59 374.484 0 ↓

Parameters Provided:

ring.id = 365934
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 = 365934 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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