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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36179505
36179505

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-[(1S,4S,7R,13S)-4-(3-guanidinopropyl)-7-methyl-13-(2-naphthylmethyl)-2,5,8,11,14-pentaoxo-3,6,9 1-[3-[(1S,4S,7R,13S)-4-(3-guanid…

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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) -1.71 2.38 -99.99 15 16 2 273 639.762 12 ↓

Analogs

3926620
3926620

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Popular Name: 2-[(3R,6R,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-isobutyl-12-isopropyl-2,5,8,11,14-pentaoxo-1,4,7,10, 2-[(3R,6R,9R,12R,15R)-6-(1H-indo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 Binding ≤ 1μM
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 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) 0.53 8.32 -66.01 5 13 -1 193 609.704 7 ↓

Analogs

3926620
3926620

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6R,9R,12R,15R)-6-(1H-indol-3-ylmethyl)-9-isobutyl-12-isopropyl-2,5,8,11,14-pentaoxo-1,4,7,10, 2-[(3S,6R,9R,12R,15R)-6-(1H-indo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 Binding ≤ 1μM
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 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) 0.53 8.31 -65.91 5 13 -1 193 609.704 7 ↓

Analogs

3926620
3926620

Draw Identity 99% 90% 80% 70%

Popular Name: bq-123 bq-123

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EDNRA-1-E Endothelin Receptor ET-A (cluster #1 Of 3), Eukaryotic Eukaryotes 22 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 Binding ≤ 1μM
EDNRA_PIG Q29010 Endothelin Receptor ET-A, Pig 22 0.24 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) 0.53 8.24 -65.15 5 13 -1 193 609.704 7 ↓

Analogs

28654981
28654981
28654984
28654984

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,5S,8S,11S)-5-(1H-indol-3-ylmethyl)-11-isopropyl-2,8-dimethyl-3,6,9,12,15-pentazacyclopentadecane (2S,5S,8S,11S)-5-(1H-indol-3-ylm…

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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) -0.08 0.96 -25.88 6 11 0 161 484.557 3 ↓

Parameters Provided:

ring.id = 3916
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 = 3916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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