UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[bis(2-chloroethyl)amino]-N-[cyclopropylmethyl(dihydroxy)BLAHyl]acetamide 2-[bis(2-chloroethyl)amino]-N-[c…

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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 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 3.8 0.34 Functional ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 3.8 0.34 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) 3.02 6.75 -101.75 5 7 2 88 526.505 9 ↓
Hi High (pH 8-9.5) 3.02 3.1 -12.16 3 7 0 85 524.489 9 ↓
Mid Mid (pH 6-8) 3.02 4.69 -53.1 4 7 1 86 525.497 9 ↓

Analogs

36215760
36215760
2539826
2539826

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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 0.38 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.38 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 82 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.03 0.38 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.03 0.38 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 82 0.30 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 82 0.30 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) 1.65 5.71 -62.47 4 8 1 110 455.531 6 ↓

Analogs

36215763
36215763
36215765
36215765
36215776
36215776
36215780
36215780
29544392
29544392

Draw Identity 99% 90% 80% 70%

Popular Name: propyl propyl

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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 0.35 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.56 0.35 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.56 0.35 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 21 0.31 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 21 0.31 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) 2.53 7.44 -61.94 4 8 1 110 483.585 8 ↓

Analogs

36215765
36215765
36215776
36215776
36215780
36215780
36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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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
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.37 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.64 0.38 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 0.64 0.38 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 13 0.32 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 13 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) 2.03 6.64 -62.16 4 8 1 110 469.558 7 ↓

Analogs

36215776
36215776
36215780
36215780
36215760
36215760

Draw Identity 99% 90% 80% 70%

Popular Name: butyl butyl

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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 0.34 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.34 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.65 0.34 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.65 0.34 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 7 0.32 Functional ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 7 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) 3.09 8.22 -61.9 4 8 1 110 497.612 9 ↓

Analogs

29568972
29568972
49771295
49771295
49771296
49771296
49771297
49771297
49771298
49771298

Draw Identity 99% 90% 80% 70%

Popular Name: (9E,12E,15E)-N-(cyclopropylmethyl-dihydroxy-BLAHyl)octadeca-9,12,15-trienamide (9E,12E,15E)-N-(cyclopropylmethy…

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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) 7.55 15.05 -53.84 4 6 1 83 603.868 16 ↓
Hi High (pH 8-9.5) 7.55 12.93 -12.82 3 6 0 82 602.86 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropylmethyl(dihydroxy)BLAHyl] [cyclopropylmethyl(dihydroxy)BLA…

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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) 2.05 6.45 -58.51 3 7 1 84 415.51 4 ↓
Hi High (pH 8-9.5) 2.05 4.72 -12.63 2 7 0 82 414.502 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [cyclopropylmethyl(dihydroxy)BLAHyl] [cyclopropylmethyl(dihydroxy)BLA…

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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) 1.52 3.9 -58.09 3 7 1 98 422.523 4 ↓
Hi High (pH 8-9.5) 1.52 2.18 -14.05 2 7 0 96 421.515 4 ↓

Parameters Provided:

ring.id = 62025
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 = 62025 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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