UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(2S)-3-(1-benzhydryl-6-chloro-indol-3-yl)-2-hydroxy-propyl]benzoic 3-[(2S)-3-(1-benzhydryl-6-chloro…

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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) 7.21 16.23 -60.91 1 4 -1 65 494.998 8 ↓

Analogs

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Popular Name: 3-[(2R)-3-(1-benzhydryl-6-chloro-indol-3-yl)-2-hydroxy-propyl]benzoic 3-[(2R)-3-(1-benzhydryl-6-chloro…

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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) 7.21 16.25 -59.39 1 4 -1 65 494.998 8 ↓

Analogs

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Popular Name: 4-[3-(1-benzhydryl-5-chloro-2-methyl-indol-3-yl)propyl]benzoic 4-[3-(1-benzhydryl-5-chloro-2-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PA24A-2-E Cytosolic Phospholipase A2 (cluster #2 Of 3), Eukaryotic Eukaryotes 2000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PA24A_HUMAN P47712 Cytosolic Phospholipase A2, Human 2000 0.22 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) 8.62 19.04 -56.09 0 3 -1 45 493.026 8 ↓

Parameters Provided:

ring.id = 224000
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 = 224000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224000&filter.purchasability=annotated

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