UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216274
36216274
34047265
34047265

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Popular Name: 4-[(2S)-2-amino-3-[[(1S)-1-[(benzylamino)methyl]-2-(4-hydroxyphenyl)ethyl]-methyl-amino]propyl]pheno 4-[(2S)-2-amino-3-[[(1S)-1-[(ben…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4141 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.36 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 4141 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 10 0.36 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.03 6.29 -127.11 7 5 2 88 421.585 11 ↓
Hi High (pH 8-9.5) 3.03 7.18 -139.36 7 5 2 88 421.585 11 ↓
Hi High (pH 8-9.5) 3.03 5.51 -44.03 6 5 1 86 420.577 11 ↓

Analogs

36216231
36216231

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Popular Name: 4-[(2S)-3-[[(1S)-1-[(benzylamino)methyl]-2-(4-hydroxyphenyl)ethyl]-methyl-amino]-2-(dimethylamino)pr 4-[(2S)-3-[[(1S)-1-[(benzylamino…

Find On: PubMed — Wikipedia — Google

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 8260 0.22 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2358 0.24 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 38 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 38 0.31 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 8260 0.22 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 2358 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 38 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) 4.18 9.04 -109.2 5 5 2 65 449.639 12 ↓
Hi High (pH 8-9.5) 4.18 7.5 -7.34 3 5 0 59 447.623 12 ↓
Hi High (pH 8-9.5) 4.18 7.83 -42.96 4 5 1 60 448.631 12 ↓

Parameters Provided:

ring.id = 87371
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 = 87371 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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