UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

1699600
1699600
2015833
2015833

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Popular Name: Pentazocine Pentazocine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE2-2-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #2 Of 5), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 842 0.40 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 49 0.49 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 75 0.47 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.54 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 9 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 87 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 29 0.50 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) 4.59 0.88 -38.19 2 2 1 24 286.439 2 ↓

Analogs

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Popular Name: DNC003652 DNC003652

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 249 0.54 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 249 0.54 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 520 0.52 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.41 Functional ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1140 0.49 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 4900 0.44 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) 3.42 9.88 -41.85 1 2 1 28 229.347 3 ↓

Analogs

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Popular Name: 1-phenethyl-4-(3-pyridyl)piperazine 1-phenethyl-4-(3-pyridyl)piperazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 97 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) 2.66 9.38 -45.61 1 3 1 21 268.384 4 ↓
Mid Mid (pH 6-8) 2.66 7.16 -5.62 0 3 0 19 267.376 4 ↓
Lo Low (pH 4.5-6) 2.66 9.83 -92.55 2 3 2 22 269.392 4 ↓

Analogs

13719810
13719810

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Popular Name: 7-Hydroxy-PIPATmaleate 7-Hydroxy-PIPATmaleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 7 0.60 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

Analogs

13719810
13719810

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Popular Name: BRD-A59391763-103-01-9 BRD-A59391763-103-01-9

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.64 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 7 0.60 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

Analogs

14551
14551

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Popular Name: Ifenprodil Ifenprodil

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 100 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 21 0.45 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 73 0.42 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.48 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 110 0.41 Functional ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 1 0.53 Binding ≤ 10μM
Z104297-2-O Glutamate NMDA Receptor; GRIN1/GRIN2B (cluster #2 Of 3), Other Other 110 0.41 Binding ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 3), Other Other 470 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 26 0.44 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) 3.58 7.84 -40 3 3 1 45 326.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Codeine Codeine

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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 10 0.51 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 727 0.39 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.51 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 2600 0.36 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) 1.41 -0.9 -49.08 2 4 1 43 300.378 1 ↓

Analogs

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Popular Name: PB 28 DIHYDROCHLORIDE PB 28 DIHYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 2 0.45 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1500 0.30 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9070 0.26 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 0.26 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) 5.07 12.02 -35.51 1 3 1 17 371.589 6 ↓
Hi High (pH 8-9.5) 5.07 9.8 -3.9 0 3 0 16 370.581 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PB 28 DIHYDROCHLORIDE PB 28 DIHYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.39 Binding ≤ 10μM
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.42 Binding ≤ 10μM
MDR1-1-E P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.41 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 604 0.32 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 9 0.42 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 1750 0.30 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 2620 0.29 Functional ≤ 10μM
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 38 0.38 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9370 0.26 Functional ≤ 10μM
Z80492-2-O SK-N-SH (Neuroblastoma Cells) (cluster #2 Of 2), Other Other 9970 0.26 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) 5.07 12.01 -35.57 1 3 1 17 371.589 6 ↓
Hi High (pH 8-9.5) 5.07 9.8 -3.91 0 3 0 16 370.581 6 ↓

Analogs

1616
1616
2433
2433

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Popular Name: Levorphanol Levorphanol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3A-3-E Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMDE1-2-E Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic Eukaryotes 2700 0.41 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 278 0.48 Functional ≤ 10μM
Z104302-1-O Glutamate NMDA Receptor (cluster #1 Of 7), Other Other 7700 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) 3.40 -0.37 -39.78 2 2 1 24 258.385 0 ↓

Analogs

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Popular Name: Buprenorphine Buprenorphine

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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 1 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 77 0.29 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.36 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 8 0.33 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 21 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) 4.87 9.02 -54.47 3 5 1 63 468.658 5 ↓

Analogs

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Popular Name: 77 77

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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 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 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) 3.94 9.07 -38.76 1 2 1 14 272.412 1 ↓

Analogs

34826692
34826692

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Popular Name: Dextromethorphan Dextromethorphan

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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 0 0.00 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 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) 3.94 8.86 -39.88 1 2 1 14 272.412 1 ↓

Analogs

26028676
26028676
37000296
37000296
37000297
37000297
37000298
37000298
37000299
37000299

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Popular Name: benzeneethanamine, N-(cyclopropylmethyl)-a-methyl- benzeneethanamine, N-(cyclopropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 664 0.62 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) 3.10 8.22 -34.17 2 1 1 17 190.31 5 ↓

Analogs

37000296
37000296
37000297
37000297
37000298
37000298
37000299
37000299
37000561
37000561

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Popular Name: benzeneethanamine, N-(cyclopropylmethyl)-a-methyl- benzeneethanamine, N-(cyclopropy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 664 0.62 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) 3.10 8.33 -33.99 2 1 1 17 190.31 5 ↓

Analogs

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Popular Name: -TRANS-2-HYDROXY-3- -5- -TETRALIN -TRANS-2-HYDROXY-3- -5- -TETRALIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 209 0.35 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 20 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) 4.26 10.36 -36.4 2 3 1 34 370.488 5 ↓

Analogs

42894891
42894891
44676621
44676621
44676622
44676622
44676623
44676623
44676624
44676624

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Popular Name: (2R)-N-(2-phenoxyethyl)-1-phenyl-propan-2-amine (2R)-N-(2-phenoxyethyl)-1-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.55 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) 3.91 9.34 -37.46 2 2 1 26 256.369 7 ↓

Analogs

42894891
42894891
44676621
44676621
44676622
44676622
44676623
44676623
44676624
44676624

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Popular Name: (2S)-N-(2-phenoxyethyl)-1-phenyl-propan-2-amine (2S)-N-(2-phenoxyethyl)-1-phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 32 0.55 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) 3.91 9.27 -36.9 2 2 1 26 256.369 7 ↓
Hi High (pH 8-9.5) 3.91 8.04 -4.35 1 2 0 21 255.361 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC000931 DNC000931

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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 47 0.26 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4467 0.19 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.29 Binding ≤ 10μM
OPRX-1-E Nociceptin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 277 0.23 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 240 0.23 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 200 0.23 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 13 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) -1.71 2.22 -54.52 7 12 -1 203 572.664 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1'-Benzylspiro[isochroman-1,4'-piperidine] 1'-Benzylspiro[isochroman-1,4'-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 100 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) 3.77 11.03 -38.67 1 2 1 14 294.418 2 ↓

Analogs

20225
20225
3874475
3874475
3874476
3874476
3982220
3982220
5764759
5764759

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Popular Name: Naltrexone Hydrochloride Naltrexone Hydrochloride

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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 95 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 22 0.43 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.49 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 50 0.41 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) 1.35 4.74 -58.23 3 5 1 71 342.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenethyl-4-(2-pyridyl)piperazine 1-phenethyl-4-(2-pyridyl)piperazine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 326 0.45 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 119 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) 2.84 7.34 -31.27 1 3 1 21 268.384 4 ↓
Hi High (pH 8-9.5) 2.84 7.06 -5.72 0 3 0 19 267.376 4 ↓
Mid Mid (pH 6-8) 2.84 9.44 -41.22 1 3 1 21 268.384 4 ↓

Analogs

41362860
41362860
41362862
41362862
41362863
41362863

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Popular Name: (3R)-3-methyl-1-phenethyl-piperidine (3R)-3-methyl-1-phenethyl-piperi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.78 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 84 0.66 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) 3.30 9.66 -34.87 1 1 1 4 204.337 3 ↓

Analogs

41362860
41362860
41362862
41362862
41362863
41362863

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Popular Name: (3S)-3-methyl-1-phenethyl-piperidine (3S)-3-methyl-1-phenethyl-piperi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.78 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 84 0.66 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) 3.30 9.75 -34.81 1 1 1 4 204.337 3 ↓

Analogs

25902
25902

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Popular Name: 1-(3-phenylpropyl)-4-(2-pyridyl)piperazine 1-(3-phenylpropyl)-4-(2-pyridyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 83 0.47 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 5 0.55 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) 3.35 8.12 -30.91 1 3 1 21 282.411 5 ↓
Hi High (pH 8-9.5) 3.35 7.84 -5.89 0 3 0 19 281.403 5 ↓
Mid Mid (pH 6-8) 3.35 10.22 -40.41 1 3 1 21 282.411 5 ↓

Analogs

32114751
32114751

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Popular Name: 2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline 2-(3-phenylpropyl)-3,4-dihydro-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.58 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 14 0.58 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) 4.06 11.96 -39.62 1 1 1 4 252.381 4 ↓

Analogs

31945869
31945869
31945870
31945870
32130405
32130405
36677394
36677394
36677395
36677395

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenethyl-1,2,3,4-tetrahydroisoquinolin-2-ium 2-phenethyl-1,2,3,4-tetrahydrois…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6 0.64 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 57 0.56 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) 3.54 1.79 -39.68 1 1 1 4 238.354 3 ↓

Analogs

7996680
7996680
523
523

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Popular Name: BRD-A47364545-003-01-8 BRD-A47364545-003-01-8

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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 6 0.61 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.66 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.53 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3600 0.40 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 3200 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) 3.56 0.9 -36.11 2 2 1 24 258.385 2 ↓

Analogs

523
523
2555353
2555353
2555354
2555354

Draw Identity 99% 90% 80% 70%

Popular Name: (+)-SKF 10.047; (2S-(2alpha,6alpha,11R*))-1,2,3,4,5,6-Hexahydro-6,11-dimethyl-3-(2-propenyl)-2,6-methano-3-benzazocin-8-ol; 2,6-Methano-3-benzazocin-8-ol, 1,2,3,4,5,6-hexahydro-6,11-dimethyl-3-(2-propenyl)-, (2S-(2alpha,6alpha,11R*))-; C17H23NO.C2H2O4; LS (+)-SKF 10.047; (2S-(2alpha,6alp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NMD3B-3-E Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE3-1-E Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
NMDE4-3-E Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic Eukaryotes 225 0.49 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 60 0.53 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 157 0.50 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 300 0.48 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.39 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) 3.56 6.91 -38.18 2 2 1 25 258.385 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Trifluperidol Trifluperidol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EBP-1-E 3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic Eukaryotes 165 0.33 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 170 0.33 ADME/T ≤ 10μM
ERG2-2-F C-8 Sterol Isomerase (cluster #2 Of 2), Fungal Fungi 0 0.00 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.27 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) 4.49 11.21 -50.76 2 3 1 42 410.431 7 ↓

Analogs

537928
537928

Draw Identity 99% 90% 80% 70%

Popular Name: desmethyl loperamide desmethyl loperamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
HRH2-3-E Histamine H2 Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 2 0.37 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 6 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 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) 5.08 11.39 -55.31 3 4 1 54 464.029 7 ↓

Analogs

2007678
2007678
2007680
2007680
2007682
2007682

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Popular Name: Levomethadyl Acetate Levomethadyl Acetate

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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 450 0.34 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 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) 5.14 5.4 -30.54 1 3 1 30 354.514 9 ↓

Analogs

1530967
1530967

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Popular Name: Methadyl Acetate Methadyl Acetate

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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 450 0.34 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 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) 5.14 5.48 -31.06 1 3 1 30 354.514 9 ↓

Analogs

1530967
1530967

Draw Identity 99% 90% 80% 70%

Popular Name: Methadyl Acetate Methadyl Acetate

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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 450 0.34 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 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) 5.14 4.85 -39.32 1 3 1 30 354.514 9 ↓

Analogs

1530967
1530967

Draw Identity 99% 90% 80% 70%

Popular Name: Methadyl Acetate Methadyl Acetate

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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 450 0.34 Binding ≤ 10μM
OPRK-3-E Kappa Opioid Receptor (cluster #3 Of 6), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 450 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 450 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) 5.14 5.35 -31.7 1 3 1 30 354.514 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-fluorophenyl)methyl]piperazine 1-(1,3-benzodioxol-5-ylmethyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.53 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) 3.09 8.12 -47.82 1 4 1 26 329.395 4 ↓
Mid Mid (pH 6-8) 3.09 8.05 -45.97 1 4 1 26 329.395 4 ↓
Mid Mid (pH 6-8) 3.09 5.74 -6.92 0 4 0 25 328.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-bromophenyl)methyl]piperazine 1-(1,3-benzodioxol-5-ylmethyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.53 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) 3.73 8.67 -46.92 1 4 1 26 390.301 4 ↓
Mid Mid (pH 6-8) 3.73 8.61 -45.12 1 4 1 26 390.301 4 ↓
Mid Mid (pH 6-8) 3.73 6.29 -6.27 0 4 0 25 389.293 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-{4-nitrobenzyl}piperazine 1-(1,3-benzodioxol-5-ylmethyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 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) 2.88 8.72 -59.28 1 7 1 72 356.402 5 ↓
Mid Mid (pH 6-8) 2.88 8.66 -53.38 1 7 1 72 356.402 5 ↓
Mid Mid (pH 6-8) 2.88 6.34 -10.51 0 7 0 71 355.394 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(p-tolylmethyl)piperazine 1-(1,3-benzodioxol-5-ylmethyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.53 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) 3.37 8.66 -42.9 1 4 1 26 325.432 4 ↓
Mid Mid (pH 6-8) 3.37 8.72 -42.18 1 4 1 26 325.432 4 ↓
Mid Mid (pH 6-8) 3.37 6.34 -6.33 0 4 0 25 324.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Bd 1008 dihydrobromide Bd 1008 dihydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 8 0.60 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 1112 0.44 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) 3.86 9.01 -34.95 1 2 1 8 302.269 6 ↓
Hi High (pH 8-9.5) 3.86 6.55 -3.09 0 2 0 6 301.261 6 ↓
Mid Mid (pH 6-8) 3.86 8.87 -43.33 1 2 1 8 302.269 6 ↓

Analogs

37777335
37777335
37777336
37777336

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Popular Name: benzenepropanamine, N-(1-methyl-2-phenylethyl)- benzenepropanamine, N-(1-methyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 14 0.58 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) 4.55 1.14 -38.09 2 1 1 16 254.397 7 ↓

Analogs

359759
359759
359762
359762
3173766
3173766

Draw Identity 99% 90% 80% 70%

Popular Name: Vesamicol Vesamicol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.55 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.55 Binding ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 34 0.55 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) 3.57 7.72 -33.08 2 2 1 25 260.401 2 ↓

Analogs

32162485
32162485
32162486
32162486
32162488
32162488
32162490
32162490
34627078
34627078

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Popular Name: benzeneethanamine, a-methyl-N-(2-phenylethyl)- benzeneethanamine, a-methyl-N-(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.65 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) 4.04 1.02 -38.85 2 1 1 16 240.37 6 ↓

Analogs

22172473
22172473
32130405
32130405

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Popular Name: 2-Benzyl-1,2,3,4-tetrahydro-isoquinoline Hydrochloride 2-Benzyl-1,2,3,4-tetrahydro-isoq…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7800 0.42 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) 3.13 1.63 -37.75 1 1 1 4 224.327 2 ↓

Analogs

11597116
11597116
37043161
37043161
37043162
37043162

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Popular Name: (1S)-1-isobutyl-1,2,3,4-tetrahydroisoquinoline (1S)-1-isobutyl-1,2,3,4-tetrahyd…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.53 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) 2.42 0.27 -38.42 2 1 1 17 190.31 2 ↓

Analogs

37043161
37043161
37043162
37043162
11597113
11597113

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-isobutyl-1,2,3,4-tetrahydroisoquinoline (1R)-1-isobutyl-1,2,3,4-tetrahyd…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 5000 0.53 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) 2.42 0.25 -39.17 2 1 1 17 190.31 2 ↓

Analogs

34604244
34604244
34604246
34604246
39366071
39366071
39366072
39366072

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline 1-(4-Fluorophenyl)-1,2,3,4-tetra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1800 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) 3.43 7.07 -3.84 1 1 0 12 227.282 1 ↓

Analogs

34604244
34604244
34604246
34604246
39366071
39366071
39366072
39366072

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-Fluorophenyl)-1,2,3,4-tetrahydroisoquinoline 1-(4-Fluorophenyl)-1,2,3,4-tetra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 4900 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1800 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) 3.43 6.84 -3.64 1 1 0 12 227.282 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride 3-phenyl-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2600 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) 3.07 7.03 -3.1 1 1 0 12 209.292 1 ↓
Mid Mid (pH 6-8) 3.07 8.39 -42.51 2 1 1 17 210.3 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride 3-phenyl-1,2,3,4-tetrahydroisoqu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PCP-1-E Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic Eukaryotes 3900 0.47 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2600 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) 3.07 7.17 -3.24 1 1 0 12 209.292 1 ↓
Mid Mid (pH 6-8) 3.07 8.39 -42.56 2 1 1 17 210.3 1 ↓

Parameters Provided:

annotation.name = SGMR1_RAT
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'SGMR1\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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