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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-4-[[[cyclopropylmethyl(ethyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[cyclopropylmet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 7 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 7.4 0.33 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) 0.45 4.99 -69.17 7 9 0 151 474.578 8 ↓
Hi High (pH 8-9.5) 0.45 4.65 -78.28 6 9 0 149 473.57 8 ↓
Lo Low (pH 4.5-6) 0.45 3 -95.29 8 9 0 148 475.586 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-4-[[[cyclopropylmethyl(ethyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[cyclopropylmet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 7 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50512 Z50512 Cavia Porcellus 7.4 0.33 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) 0.45 4.35 -77.41 7 9 1 151 474.578 8 ↓
Hi High (pH 8-9.5) 0.45 4.01 -79.24 6 9 0 149 473.57 8 ↓
Lo Low (pH 4.5-6) 0.45 2.35 -100.13 8 9 2 148 475.586 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-4-[[[ethyl(methyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[ethyl(methyl)a…

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 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 31 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) -0.42 2.54 -69.15 7 9 0 151 434.513 6 ↓
Hi High (pH 8-9.5) -0.42 2.21 -78.27 6 9 0 149 433.505 6 ↓
Lo Low (pH 4.5-6) -0.42 0.55 -91.83 8 9 0 148 435.521 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-amino-4-[[[ethyl(methyl)amino]-dihydroxy-methyl-BLAHyl]amino]-4-oxo-butanoic (3R)-3-amino-4-[[[ethyl(methyl)a…

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 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.34 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 31 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) -0.42 2.72 -78.09 7 9 1 151 434.513 6 ↓
Hi High (pH 8-9.5) -0.42 2.37 -82.23 6 9 0 149 433.505 6 ↓
Lo Low (pH 4.5-6) -0.42 0.73 -99.01 8 9 2 148 435.521 6 ↓

Parameters Provided:

ring.id = 509260
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 = 509260 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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