UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Pimethixene maleate Pimethixene maleate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 2.5 0.57 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 2.5 0.57 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) 4.98 11.92 -43.66 1 1 1 4 294.443 0 ↓

Analogs

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Popular Name: 2-[[4-(chloroBLAHylidene)-1-piperidyl]carbonylamino]acetic 2-[[4-(chloroBLAHylidene)-1-pipe…

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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 -1.78 -47.76 1 6 -1 85 410.881 2 ↓
Lo Low (pH 4.5-6) 2.66 -1.71 -63.42 2 6 0 86 411.889 2 ↓

Analogs

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Popular Name: 2-[[4-(chloroBLAHylidene)-1-piperidyl]carbonylamino]-4-methylsulfanyl-butanoic 2-[[4-(chloroBLAHylidene)-1-pipe…

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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) 2.90 -1.17 -57.96 1 6 -1 85 485.029 5 ↓
Lo Low (pH 4.5-6) 2.90 -1.09 -81.55 2 6 0 86 486.037 5 ↓

Analogs

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Popular Name: methyl methyl

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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) 4.52 0.27 -10.23 1 6 0 71 439.943 3 ↓
Lo Low (pH 4.5-6) 4.52 0.35 -42.48 2 6 1 72 440.951 3 ↓

Analogs

32625228
32625228
6661550
6661550

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Popular Name: 4-[(4-fluorophenyl)methylene]piperidine 4-[(4-fluorophenyl)methylene]pip…

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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) 2.60 6.53 -42.91 2 1 1 17 192.257 1 ↓

Analogs

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Popular Name: 3,3,7-trimethyl-4-[3-[4-(2-quinolylmethylene)-1-piperidyl]propoxy]indolin-2-one 3,3,7-trimethyl-4-[3-[4-(2-quino…

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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) 5.38 13.78 -50.17 2 5 1 56 456.61 6 ↓
Hi High (pH 8-9.5) 5.38 11.58 -12.19 1 5 0 54 455.602 6 ↓
Lo Low (pH 4.5-6) 5.38 14.31 -102.63 3 5 2 57 457.618 6 ↓

Analogs

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Popular Name: 2-[1-(2-methoxyethyl)-4-piperidylidene]acetic 2-[1-(2-methoxyethyl)-4-piperidy…

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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) 0.43 5.46 -57.99 1 4 0 54 199.25 4 ↓

Analogs

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Popular Name: 2-[1-(3-ethoxypropyl)-4-piperidylidene]acetic 2-[1-(3-ethoxypropyl)-4-piperidy…

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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) 1.08 7.16 -60.52 1 4 0 54 227.304 6 ↓

Analogs

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Popular Name: 2-[1-(3-isopropoxypropyl)-4-piperidylidene]acetic 2-[1-(3-isopropoxypropyl)-4-pipe…

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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) 1.44 7.91 -60.4 1 4 0 54 241.331 6 ↓

Analogs

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Popular Name: 2-(1-(4-methoxyphenyl)piperidin-4-ylidene)acetic acid 2-(1-(4-methoxyphenyl)piperidin-…

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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) 2.20 7.14 -46.98 0 4 -1 53 246.286 3 ↓
Mid Mid (pH 6-8) 2.20 7.84 -56.48 1 4 0 54 247.294 3 ↓

Analogs

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Popular Name: 4-ethylidene-1-(p-tolylsulfonyl)piperidine 4-ethylidene-1-(p-tolylsulfonyl)…

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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) 2.94 6.44 -7.81 0 3 0 37 265.378 2 ↓

Analogs

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Popular Name: (1S,2R,4R)-1-[[4-(chloroBLAHylidene)-1-piperidyl]sulfonylmethyl]-7,7-dimethyl-norbornan-2-ol (1S,2R,4R)-1-[[4-(chloroBLAHylid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FNTA-1-E Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8200 0.20 Binding ≤ 10μM
FNTB-1-E Protein Farnesyltransferase Beta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 8200 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FNTB_HUMAN P49356 Protein Farnesyltransferase Beta Subunit, Human 8200 0.20 Binding ≤ 10μM
FNTA_HUMAN P49354 Protein Farnesyltransferase/geranylgeranyltransferase Type I Alpha Subunit, Human 8200 0.20 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) 4.99 11.3 -11.32 1 5 0 71 527.13 3 ↓
Lo Low (pH 4.5-6) 4.99 11.5 -44.94 2 5 1 72 528.138 3 ↓

Analogs

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Popular Name: N,N-dibenzyl-dimethyl-BLAHdiamine N,N-dibenzyl-dimethyl-BLAHdiamine

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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 120 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4300 0.21 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) 5.91 15.14 -43.52 2 3 1 29 462.661 5 ↓
Mid Mid (pH 6-8) 5.91 13.39 -6.93 1 3 0 28 461.653 5 ↓

Analogs

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Popular Name: N,N-dibenzyl-dimethyl-BLAHdiamine N,N-dibenzyl-dimethyl-BLAHdiamine

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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 120 0.28 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 640 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 8 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.28 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 640 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 4300 0.21 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) 5.91 14.61 -42.27 2 3 1 29 462.661 5 ↓
Mid Mid (pH 6-8) 5.91 12.61 -6.5 1 3 0 28 461.653 5 ↓

Analogs

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Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

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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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 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) 6.78 15.92 -42.35 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.25 -5.94 1 3 0 28 501.718 7 ↓

Analogs

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Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

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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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 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) 6.78 16.65 -41.2 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.81 -6.35 1 3 0 28 501.718 7 ↓

Analogs

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Popular Name: dimethylBLAHdiol dimethylBLAHdiol

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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 1300 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 961 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1300 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 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) 2.75 4.96 -40.64 3 3 1 45 284.379 0 ↓
Mid Mid (pH 6-8) 2.75 3.2 -6.64 2 3 0 44 283.371 0 ↓

Analogs

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Popular Name: dimethylBLAHdiol dimethylBLAHdiol

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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 1300 0.39 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 961 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1300 0.39 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 961 0.40 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.52 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) 2.75 4.46 -42.21 3 3 1 45 284.379 0 ↓
Mid Mid (pH 6-8) 2.75 2.41 -6.46 2 3 0 44 283.371 0 ↓

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: dimethyl-N,N-diphenyl-BLAHdiamine dimethyl-N,N-diphenyl-BLAHdiamine

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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) 6.94 15.55 -94.31 3 3 2 30 435.615 3 ↓
Hi High (pH 8-9.5) 6.94 13.8 -31.85 2 3 1 29 434.607 3 ↓

Analogs

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Popular Name: dimethyl-N,N-diphenyl-BLAHdiamine dimethyl-N,N-diphenyl-BLAHdiamine

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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) 6.94 15.03 -97.16 3 3 2 30 435.615 3 ↓
Hi High (pH 8-9.5) 6.94 13.03 -28.83 2 3 1 29 434.607 3 ↓

Analogs

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Popular Name: cyclopropylmethyl-methyl-N,N-diphenyl-BLAHdiamine cyclopropylmethyl-methyl-N,N-dip…

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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 890 0.24 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 82 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1200 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 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) 7.81 17.64 -95.06 3 3 2 30 475.68 5 ↓
Hi High (pH 8-9.5) 7.81 16.06 -32.3 2 3 1 29 474.672 5 ↓

Analogs

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Popular Name: cyclopropylmethyl-methyl-N,N-diphenyl-BLAHdiamine cyclopropylmethyl-methyl-N,N-dip…

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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 890 0.24 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1200 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 82 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 890 0.24 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1200 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 82 0.28 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) 7.81 17.07 -96.39 3 3 2 30 475.68 5 ↓
Hi High (pH 8-9.5) 7.81 15.27 -28.41 2 3 1 29 474.672 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromoBLAH dibromoBLAH

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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 5020 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7400 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 500 0.40 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 5020 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 7400 0.33 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 500 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) 4.90 9.39 -3.57 0 1 0 3 421.176 0 ↓
Mid Mid (pH 6-8) 4.90 11.78 -43.71 1 1 1 4 422.184 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: difluoroBLAH difluoroBLAH

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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 103 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 103 0.44 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 103 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) 3.81 10.66 -45.73 1 1 1 4 300.372 0 ↓
Mid Mid (pH 6-8) 3.81 8.29 -5.17 0 1 0 3 299.364 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAH dimethylBLAH

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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 230 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 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) 3.59 10.64 -34.61 1 1 1 4 252.381 0 ↓
Hi High (pH 8-9.5) 3.59 8.88 -2.86 0 1 0 3 251.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethylBLAH dimethylBLAH

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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 230 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 0.49 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 230 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) 3.59 10.12 -35.95 1 1 1 4 252.381 0 ↓
Hi High (pH 8-9.5) 3.59 8.07 -2.54 0 1 0 3 251.373 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy(dimethyl)BLAHyl] [acetoxy(dimethyl)BLAHyl]

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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 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 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) 3.48 12.29 -47.3 1 5 1 57 368.453 4 ↓
Mid Mid (pH 6-8) 3.48 10.22 -13.27 0 5 0 56 367.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [acetoxy(dimethyl)BLAHyl] [acetoxy(dimethyl)BLAHyl]

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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 200 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 0.35 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 200 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) 3.48 12.61 -51.09 1 5 1 57 368.453 4 ↓
Mid Mid (pH 6-8) 3.48 10.58 -14.11 0 5 0 56 367.445 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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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 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 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) 0.03 14.47 -161.98 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 9.75 -28.71 0 5 1 16 488.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl-methyl-bis(4-methylpiperazin-1-yl)BLAH cyclopropylmethyl-methyl-bis(4-m…

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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 2040 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1600 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2040 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1600 0.23 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 690 0.24 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) 0.03 15.09 -161.59 2 5 3 18 490.76 3 ↓
Hi High (pH 8-9.5) 0.03 10.37 -27.56 0 5 1 16 488.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (acetoxyBLAHyl) (acetoxyBLAHyl)

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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 2900 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 220 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 220 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2900 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 220 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) 3.54 13 -51.07 1 5 1 57 380.464 4 ↓
Mid Mid (pH 6-8) 3.54 10.63 -13.97 0 5 0 56 379.456 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxyBLAH dimethoxyBLAH

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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 4040 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 160 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 160 0.40 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 4040 0.31 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 160 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) 2.68 9.14 -41.21 1 3 1 23 324.444 2 ↓
Mid Mid (pH 6-8) 2.68 6.75 -6.13 0 3 0 22 323.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo(dimethyl)BLAH dibromo(dimethyl)BLAH

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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 8840 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6920 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8840 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6920 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 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) 4.84 10.11 -3.7 0 1 0 3 409.165 0 ↓
Mid Mid (pH 6-8) 4.84 11.86 -42.36 1 1 1 4 410.173 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dibromo(dimethyl)BLAH dibromo(dimethyl)BLAH

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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 8840 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 6920 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 360 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8840 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 6920 0.34 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 360 0.43 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) 4.84 9.34 -3.6 0 1 0 3 409.165 0 ↓
Mid Mid (pH 6-8) 4.84 11.37 -44.09 1 1 1 4 410.173 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

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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 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

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxy(dimethyl)BLAH dimethoxy(dimethyl)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 420 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 0.39 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) 2.62 9.24 -40.21 1 3 1 23 312.433 2 ↓
Mid Mid (pH 6-8) 2.62 7.48 -6.03 0 3 0 22 311.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethoxy(dimethyl)BLAH dimethoxy(dimethyl)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 420 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 0.39 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 420 0.39 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) 2.62 8.72 -41.49 1 3 1 23 312.433 2 ↓
Mid Mid (pH 6-8) 2.62 6.68 -6.06 0 3 0 22 311.425 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHdiol 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 3800 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7200 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 130 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 0.44 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3800 0.34 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 7200 0.33 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 130 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) 2.81 4.86 -42.51 3 3 1 45 296.39 0 ↓
Mid Mid (pH 6-8) 2.81 2.47 -6.88 2 3 0 44 295.382 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

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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 10.82 -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

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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: allyl(methyl)BLAH allyl(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 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2000 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) 4.23 10.82 -32.58 1 1 1 4 278.419 2 ↓
Mid Mid (pH 6-8) 4.23 8.88 -2.26 0 1 0 3 277.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl(methyl)BLAH allyl(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 2000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2000 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) 4.23 11.24 -34.07 1 1 1 4 278.419 2 ↓
Mid Mid (pH 6-8) 4.23 9.35 -2.47 0 1 0 3 277.411 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 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-3-[1-(cyclobutanecarbonyl)-4-piperidylidene]indolin-2-one 6-chloro-3-[1-(cyclobutanecarbon…

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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) 3.06 7.96 -10.11 1 4 0 53 330.815 1 ↓

Parameters Provided:

ring.id = 410
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 = 410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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