UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.41 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
TNKS2-1-E Tankyrase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.56 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) 3.39 7.59 -10.42 1 3 0 46 312.316 2
Hi High (pH 8-9.5) 3.85 6.7 -39.29 0 3 -1 49 311.308 2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.34 Binding ≤ 10μM
PARP4-1-E Poly [ADP-ribose] Polymerase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.38 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.36 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) 2.02 6.15 -60.48 4 5 1 78 321.404 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.36 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.25 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) 2.52 9.1 -26.89 1 7 0 86 434.471 4
Hi High (pH 8-9.5) 2.98 7.06 -66.41 0 7 -1 89 433.463 4

Parameters Provided:

annotation.name = TNKS1_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 'TNKS1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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