UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

7997302
7997302

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Popular Name: cyclopropylmethylBLAHdiol cyclopropylmethylBLAHdiol

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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) 3.80 7.23 -55.86 4 5 1 70 415.513 2 ↓
Hi High (pH 8-9.5) 3.80 4.98 -9.61 3 5 0 69 414.505 2 ↓

Analogs

5966777
5966777

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Popular Name: heptylBLAHdiol heptylBLAHdiol

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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) 5.88 8.89 -52.6 4 5 1 70 459.61 6 ↓
Hi High (pH 8-9.5) 5.88 6.7 -9.92 3 5 0 69 458.602 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: benzylBLAHdiol benzylBLAHdiol

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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 115 0.29 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 134 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5330 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 115 0.29 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 134 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 115 0.29 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 134 0.28 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 5330 0.22 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) 4.33 8.42 -54.4 4 5 1 70 451.546 2 ↓
Hi High (pH 8-9.5) 4.33 6.82 -13.26 3 5 0 69 450.538 2 ↓

Analogs

40449677
40449677
26496142
26496142

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Popular Name: 2-cyclohexylethylBLAHdiol 2-cyclohexylethylBLAHdiol

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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 181 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 378 0.26 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 181 0.27 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 378 0.26 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.3 0.33 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 181 0.27 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 378 0.26 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.3 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) 5.67 9.46 -53.5 4 5 1 70 471.621 3 ↓

Analogs

44247339
44247339
5966777
5966777

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAHdiol methylBLAHdiol

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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 2 0.43 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 395 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 661 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2 0.43 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.8 0.45 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 77 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 395 0.32 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 661 0.31 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 171 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 2 0.43 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 0.8 0.45 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 395 0.32 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 77 0.36 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 661 0.31 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 171 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) 2.93 4.19 -55.85 4 5 1 70 375.448 0 ↓
Hi High (pH 8-9.5) 2.93 2.72 -11.3 3 5 0 69 374.44 0 ↓

Analogs

49020146
49020146
49089437
49089437
13492431
13492431

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Popular Name: methoxy-methyl-propyl-BLAHol methoxy-methyl-propyl-BLAHol

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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) 4.49 9.31 -50.64 2 5 1 48 431.556 3 ↓
Mid Mid (pH 6-8) 4.49 7.95 -10.2 1 5 0 47 430.548 3 ↓

Analogs

3934228
3934228

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Popular Name: allylBLAHdiol allylBLAHdiol

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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 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 321 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 104 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.1 0.42 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 321 0.30 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 104 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 1.1 0.42 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 321 0.30 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 104 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) 3.58 6.09 -49.69 4 5 1 70 401.486 2 ↓
Hi High (pH 8-9.5) 3.58 4.46 -11.74 3 5 0 69 400.478 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHdiol cyclopropylmethyl(methoxy)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 2 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 43 0.31 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 16 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.4 0.37 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 43 0.31 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.4 0.37 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 43 0.31 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 16 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) 3.81 6.76 -52.69 4 6 1 79 445.539 3 ↓
Hi High (pH 8-9.5) 3.81 5.21 -12.92 3 6 0 78 444.531 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[cyclopropylmethyl(dihydroxy)BLAHyl]guanidine 1-[cyclopropylmethyl(dihydroxy)B…

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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 20 0.31 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.32 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_MOUSE P32300 Delta Opioid Receptor, Mouse 20.3 0.31 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.13 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.8 0.28 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 20.3 0.31 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.13 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 81.8 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) 2.71 6.48 -89.46 9 8 2 134 473.577 4 ↓
Hi High (pH 8-9.5) 2.71 4.96 -39.31 8 8 1 132 472.569 4 ↓
Hi High (pH 8-9.5) 2.58 5.95 -53.19 8 8 1 134 472.569 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy-methyl-propyl-BLAHol methoxy-methyl-propyl-BLAHol

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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 12 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 115 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 106 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 11.5 0.35 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 115 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 106 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 11.5 0.35 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 115 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 106 0.31 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.49 9.97 -45.39 2 5 1 48 431.556 3 ↓
Mid Mid (pH 6-8) 4.49 8.37 -10.41 1 5 0 47 430.548 3 ↓

Analogs

26496142
26496142

Draw Identity 99% 90% 80% 70%

Popular Name: phenethylBLAHdiol phenethylBLAHdiol

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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 11 0.32 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 171 0.27 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 171 0.27 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 171 0.27 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 76 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 11 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 11 0.32 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 76 0.28 Functional ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 171 0.27 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 171 0.27 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 171 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) 4.74 9.32 -54 4 5 1 70 465.573 3 ↓
Hi High (pH 8-9.5) 4.74 7.71 -11.94 3 5 0 69 464.565 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

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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 9 0.35 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.32 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3911 0.24 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 3911 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 411 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2510 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 6.57 0.36 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 40 0.32 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 411 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 550 0.27 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 40 0.32 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 6.57 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1760 0.25 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 3911 0.24 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 2510 0.25 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 550 0.27 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 2510 0.25 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) 4.11 9.6 -50.86 3 5 1 59 429.54 3 ↓
Hi High (pH 8-9.5) 4.11 8.01 -11.68 2 5 0 58 428.532 3 ↓

Analogs

36221396
36221396
36221406
36221406

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Popular Name: methyl-(3-phenylpropylamino)BLAHol methyl-(3-phenylpropylamino)BLAHol

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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) 5.67 10.78 -55.73 4 5 1 62 492.643 5 ↓
Hi High (pH 8-9.5) 5.67 8.63 -9.16 3 5 0 61 491.635 5 ↓
Lo Low (pH 4.5-6) 5.67 11.91 -146.24 5 5 2 66 493.651 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[cyclopropylmethyl(dihydroxy)BLAHyl]propanal 3-[cyclopropylmethyl(dihydroxy)B…

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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) 3.96 8.81 -56.92 3 6 1 76 471.577 5 ↓
Hi High (pH 8-9.5) 3.96 6.66 -13.61 2 6 0 75 470.569 5 ↓

Analogs

40918341
40918341

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Popular Name: 6-[cyclopropylmethyl(dihydroxy)BLAHyl]hexanenitrile 6-[cyclopropylmethyl(dihydroxy)B…

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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) 4.61 11.83 -57.39 3 6 1 83 510.658 7 ↓
Hi High (pH 8-9.5) 4.61 9.68 -16.18 2 6 0 82 509.65 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methoxy-methyl-BLAHol methoxy-methyl-BLAHol

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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 0.43 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 30 0.36 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 66 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.8 0.44 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 30.4 0.36 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 66 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.8 0.44 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 30.4 0.36 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 66 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) 3.24 6.57 -52.66 3 5 1 59 389.475 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1S)-1-methylallyl]BLAHol methyl-[(1S)-1-methylallyl]BLAHol

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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 9 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 850 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1080 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 9 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 850 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 9 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 850 0.27 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1080 0.27 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) 5.18 9.29 -47.52 3 4 1 50 413.541 2 ↓
Hi High (pH 8-9.5) 5.18 7.23 -8.43 2 4 0 48 412.533 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl-[(1S)-1-methylallyl]BLAHol methyl-[(1S)-1-methylallyl]BLAHol

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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 9 0.36 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 850 0.27 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1080 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 9 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 850 0.27 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 9 0.36 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 850 0.27 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1080 0.27 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) 5.18 10.07 -44.6 3 4 1 50 413.541 2 ↓
Hi High (pH 8-9.5) 5.18 9.32 -8.31 2 4 0 48 412.533 2 ↓

Analogs

36221079
36221079

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Popular Name: N-[[cyclopropylmethyl(dihydroxy)BLAHyl]methyl]butanamidine N-[[cyclopropylmethyl(dihydroxy)…

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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) 4.45 8.11 -99.46 7 7 2 108 514.67 7 ↓

Analogs

36221079
36221079

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[cyclopropylmethyl(dihydroxy)BLAHyl]methyl]butanamidine N-[[cyclopropylmethyl(dihydroxy)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.45 7.39 -97.86 7 7 2 108 514.67 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

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Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.11 8.59 -53.77 3 5 1 59 429.54 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropylmethyl(methoxy)BLAHol cyclopropylmethyl(methoxy)BLAHol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.11 9.27 -56.75 3 5 1 59 429.54 3 ↓

Parameters Provided:

ring.id = 76965
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 = 76965 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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