UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-Hydroxyethylchlorophyllide a; C18154 3-Hydroxyethylchlorophyllide a; …

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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) 4.83 14.21 -61.33 4 10 0 162 610.711 7 ↓
Lo Low (pH 4.5-6) 4.83 12.24 -34.28 5 10 1 160 611.719 7 ↓

Analogs

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Popular Name: N-(6-aminohexyl)-3-(ethyl-tetramethyl-oxo-vinyl-BLAHyl)propanamide N-(6-aminohexyl)-3-(ethyl-tetram…

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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) 7.14 15.5 -79.65 7 8 2 132 634.869 11 ↓

Analogs

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Popular Name: N-(2-aminoethyl)-3-(ethyl-tetramethyl-oxo-vinyl-BLAHyl)propanamide N-(2-aminoethyl)-3-(ethyl-tetram…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPOA_HUMAN P30536 Translocator Protein, Human 5600 0.17 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) 5.59 12.37 -84.79 7 8 2 132 578.761 7 ↓
Hi High (pH 8-9.5) 5.59 11.99 -33.3 6 8 1 131 577.753 7 ↓

Parameters Provided:

ring.id = 169863
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 = 169863 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=169863&filter.purchasability=annotated

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