UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: TIPLAXTININ TIPLAXTININ

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And 2 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAI1-1-E Plasminogen Activator Inhibitor-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.23 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) 5.26 4.03 -58.95 0 5 -1 71 438.381 7 ↓

Analogs

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Popular Name: SIDEROXYLONAL A SIDEROXYLONAL A

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAI1-1-E Plasminogen Activator Inhibitor-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.21 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) 4.80 2.88 -26.65 5 10 0 179 500.5 8 ↓
Hi High (pH 8-9.5) 4.80 5.5 -84.95 3 10 -2 184 498.484 8 ↓
Mid Mid (pH 6-8) 4.80 4.75 -45.92 4 10 -1 181 499.492 8 ↓

Analogs

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Popular Name: T 1776Na T 1776Na

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAI1-1-E Plasminogen Activator Inhibitor-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9600 0.23 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) 4.75 13.5 -50.3 1 5 -1 82 396.422 6 ↓

Parameters Provided:

annotation.name = PAI1_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 'PAI1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=PAI1_HUMAN&filter.purchasability=purchasable

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