UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26722848
26722848

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methoxy-N-(2-methoxyphenyl)-N-[(3R,4S)-3-methyl-1-phenethyl-4-piperidyl]propanamide (2R)-2-methoxy-N-(2-methoxypheny…

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 8 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.62 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.62 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) 4.42 12.62 -43.85 1 5 1 43 411.566 8 ↓

Analogs

34683096
34683096
34683098
34683098
26724181
26724181

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[(3R,4S)-3-methyl-1-phenethyl-4-piperidyl]-N-phenyl-acetamide 2-methoxy-N-[(3R,4S)-3-methyl-1-…

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 1 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.33 0.49 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.33 0.49 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) 4.05 12.5 -37.04 1 4 1 34 367.513 7 ↓

Analogs

26727072
26727072

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chlorophenyl)-2-methoxy-N-[(3R,4S)-3-methyl-1-phenethyl-4-piperidyl]acetamide N-(2-chlorophenyl)-2-methoxy-N-[…

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 1 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.1 0.45 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.1 0.45 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) 4.68 12.98 -46.41 1 4 1 34 401.958 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-azido-N-(1-phenethyl-4-piperidyl)-N-phenyl-acetamide 2-azido-N-(1-phenethyl-4-piperid…

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 9 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 152 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 152 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 152 0.35 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 152 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 152 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 152 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 152 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 152 0.35 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) 4.29 9.42 -40.18 1 6 1 75 364.473 7 ↓

Analogs

34683063
34683063
34683066
34683066
32266443
32266443
585309
585309

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006872 DNC006872

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 2080 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2080 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) 1.99 10.85 -93.72 4 4 2 52 353.51 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-phenethyl-4-piperidyl)-N-phenyl-3-[(2,2,2-trifluoroacetyl)amino]propanamide N-(1-phenethyl-4-piperidyl)-N-ph…

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 146 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 146 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 146 0.30 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) 3.22 12.21 -43.24 2 5 1 54 448.509 9 ↓
Hi High (pH 8-9.5) 3.40 10.08 -58.71 1 5 0 60 447.501 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(ethylcarbamoylamino)-N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide 3-(ethylcarbamoylamino)-N-(1-phe…

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 6650 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 29.9 0.34 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 6650 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 29.9 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) 3.00 11.32 -45.4 3 6 1 66 423.581 9 ↓

Analogs

36216370
36216370
32266443
32266443
585309
585309

Draw Identity 99% 90% 80% 70%

Popular Name: 3-acetamido-N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide 3-acetamido-N-(1-phenethyl-4-pip…

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 8400 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1030 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8400 0.25 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1030 0.29 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) 2.33 11.81 -45.05 2 5 1 54 394.539 8 ↓

Analogs

32266443
32266443
585309
585309

Draw Identity 99% 90% 80% 70%

Popular Name: N-(1-phenethyl-4-piperidyl)-N-phenyl-3-(propanoylamino)propanamide N-(1-phenethyl-4-piperidyl)-N-ph…

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 450 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 451 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 450 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 451 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 450 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 451 0.30 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) 3.17 12.63 -44.76 2 5 1 54 408.566 9 ↓

Analogs

33824782
33824782
33824783
33824783

Draw Identity 99% 90% 80% 70%

Popular Name: fluoromethyl fluoromethyl

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.13 0.46 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.13 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) 4.01 13.96 -48.16 1 5 1 51 413.513 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-fluoroethyl 2-fluoroethyl

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 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.2 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1.2 0.40 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) 4.02 14.84 -49.5 1 5 1 51 427.54 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-fluoro-N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide (2R)-2-fluoro-N-(1-phenethyl-4-p…

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 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.1 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.1 0.47 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.1 0.47 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.1 0.47 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) 4.25 12.99 -38.83 1 3 1 25 355.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-fluoro-N-(1-phenethyl-4-piperidyl)-N-phenyl-propanamide (2S)-2-fluoro-N-(1-phenethyl-4-p…

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 2 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.1 0.47 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.1 0.47 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 2.1 0.47 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.1 0.47 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) 4.25 13.02 -38.74 1 3 1 25 355.477 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-bromophenyl)-1-phenethyl-piperidin-4-amine N-(3-bromophenyl)-1-phenethyl-pi…

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) 5.47 11.59 -44.18 2 2 1 16 360.319 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chlorophenyl)-1-phenethyl-piperidin-4-amine N-(3-chlorophenyl)-1-phenethyl-p…

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) 5.34 11.48 -44.16 2 2 1 16 315.868 5 ↓

Parameters Provided:

ring.id = 87115
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 = 87115 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87115&filter.purchasability=annotated

Embed Link to Results