UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

2047657
2047657

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Popular Name: (benzylamino-phenyl-methyl)phosphonic (benzylamino-phenyl-methyl)phosp…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPAP-1-E Prostatic Acid Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
PPAP-1-E Prostatic Acid Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.49 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) 1.81 -0.83 -74.51 2 4 -1 79 276.252 5 ↓

Analogs

6529560
6529560

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Popular Name: Alpha-Benzyl-Aminobenzyl-Phosphonic Acid Alpha-Benzyl-Aminobenzyl-Phospho…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPAP-1-E Prostatic Acid Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.62 Binding ≤ 10μM
PPAP-1-E Prostatic Acid Phosphatase (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.61 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) 1.81 6.49 -73.15 2 4 -1 80 276.252 5 ↓
Mid Mid (pH 6-8) 1.81 5.38 -28.69 3 4 0 77 277.26 5 ↓
Mid Mid (pH 6-8) 1.81 4.24 -45.64 2 4 -1 72 276.252 5 ↓

Parameters Provided:

annotation.name = PPAP_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PPAP\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=PPAP_HUMAN&filter.purchasability=purchasable

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