UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: cyclopropylmethyl(methyl)BLAHdiol cyclopropylmethyl(methyl)BLAHdiol

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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 460 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 204 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 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) 3.62 5.8 -39.5 3 3 1 45 324.444 2 ↓
Mid Mid (pH 6-8) 3.62 4.21 -5.64 2 3 0 44 323.436 2 ↓

Analogs

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Popular Name: cyclopropylmethyl(methyl)BLAHdiol cyclopropylmethyl(methyl)BLAHdiol

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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 460 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 204 0.39 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 460 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 204 0.39 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 6.4 0.48 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) 3.62 6.56 -40.71 3 3 1 45 324.444 2 ↓
Mid Mid (pH 6-8) 3.62 4.68 -6.35 2 3 0 44 323.436 2 ↓

Analogs

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Popular Name: [acetoxy-(cyclopropylmethyl)-methyl-BLAHyl] [acetoxy-(cyclopropylmethyl)-met…

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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 3300 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2020 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3300 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2020 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 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) 4.36 13.95 -44.24 1 5 1 57 408.518 6 ↓
Mid Mid (pH 6-8) 4.36 12.36 -12.52 0 5 0 56 407.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy-(cyclopropylmethyl)-methyl-BLAHyl] [acetoxy-(cyclopropylmethyl)-met…

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 3300 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2020 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 44 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3300 0.26 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2020 0.27 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 44 0.34 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) 4.36 14.7 -49.42 1 5 1 57 408.518 6 ↓
Mid Mid (pH 6-8) 4.36 12.85 -14.02 0 5 0 56 407.51 6 ↓

Analogs

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Popular Name: cyclopropylmethyl-dimethoxy-methyl-BLAH cyclopropylmethyl-dimethoxy-meth…

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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 6630 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5330 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1030 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 6630 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5330 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1030 0.32 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) 3.49 10.08 -38.77 1 3 1 23 352.498 4 ↓
Mid Mid (pH 6-8) 3.49 8.49 -5.04 0 3 0 22 351.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-dimethoxy-methyl-BLAH cyclopropylmethyl-dimethoxy-meth…

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 6630 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5330 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1030 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 6630 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 5330 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1030 0.32 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) 3.49 10.82 -39.99 1 3 1 23 352.498 4 ↓
Mid Mid (pH 6-8) 3.49 8.96 -5.93 0 3 0 22 351.49 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methyl)BLAH cyclopropylmethyl(methyl)BLAH

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1080 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1080 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) 4.46 11.48 -33.44 1 1 1 4 292.446 2 ↓
Hi High (pH 8-9.5) 4.46 9.89 -1.89 0 1 0 3 291.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methyl)BLAH cyclopropylmethyl(methyl)BLAH

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1080 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1080 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) 4.46 12.22 -34.33 1 1 1 4 292.446 2 ↓
Hi High (pH 8-9.5) 4.46 10.36 -2.35 0 1 0 3 291.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo-(cyclopropylmethyl)-methyl-BLAH dibromo-(cyclopropylmethyl)-meth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2050 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2050 0.33 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) 5.71 11.12 -2.8 0 1 0 3 449.23 2 ↓
Mid Mid (pH 6-8) 5.71 12.71 -41.14 1 1 1 4 450.238 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo-(cyclopropylmethyl)-methyl-BLAH dibromo-(cyclopropylmethyl)-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2050 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2050 0.33 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) 5.71 11.54 -3.5 0 1 0 3 449.23 2 ↓
Mid Mid (pH 6-8) 5.71 13.4 -42.98 1 1 1 4 450.238 2 ↓

Parameters Provided:

ring.id = 163297
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 = 163297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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