UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216229
36216229
36216338
36216338
36216344
36216344
36216348
36216348
36216351
36216351

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Popular Name: 4-[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-methyl-amino]-3-[[(1S)-1-benzyl-2-(methylamino)e 4-[(2R)-2-[[(2S)-2-amino-3-(4-hy…

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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 339 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 339 0.25 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 339 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) 3.45 7.68 -105.27 7 6 2 91 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 7.09 -107.04 7 6 2 88 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 7.34 -53.68 6 6 1 90 491.7 14 ↓

Analogs

36216270
36216270
36216354
36216354
49792296
49792296
36216223
36216223

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Popular Name: 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-(aminomethyl)-2-(4-hydroxyphenyl)ethyl]amino]methyl]-2-(4-hydroxyphenyl 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-(am…

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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 138 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 138 0.27 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 138 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) 2.78 3.28 -282.45 11 7 3 134 495.688 15 ↓
Hi High (pH 8-9.5) 2.78 1.26 -59.84 9 7 1 124 493.672 15 ↓
Hi High (pH 8-9.5) 2.78 2.18 -137.29 10 7 2 129 494.68 15 ↓

Analogs

36216354
36216354
49792296
49792296
36216223
36216223

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-(aminomethyl)-2-phenyl-ethyl]amino]methyl]-2-(4-hydroxyphenyl)ethyl]ami 4-[(2S)-3-[[(1S)-1-[[[(1S)-1-(am…

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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 47 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 47 0.29 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 47 0.29 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.26 6.14 -277.41 10 6 3 113 479.689 15 ↓
Hi High (pH 8-9.5) 3.26 4.12 -56.23 8 6 1 104 477.673 15 ↓
Hi High (pH 8-9.5) 3.26 5.03 -133.36 9 6 2 109 478.681 15 ↓

Analogs

34026762
34026762

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Popular Name: 4-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-methyl-amino]-3-[[(1R)-1-benzyl-2-(methylamino)e 4-[(2S)-2-[[(2S)-2-amino-3-(4-hy…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8529 0.20 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 1450 0.23 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 37 0.29 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8529 0.20 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1450 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 37 0.29 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.45 7.28 -106.75 7 6 2 91 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 6.87 -112.97 7 6 2 88 492.708 14 ↓
Hi High (pH 8-9.5) 3.45 6.92 -52.31 6 6 1 90 491.7 14 ↓

Parameters Provided:

ring.id = 87367
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 = 87367 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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