UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34574252
34574252
36221924
36221924
36221926
36221926
36221928
36221928

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Popular Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one 5-Methyl-3,4-dihydroisoquinolin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
Q8CFB8-2-E ADP-ribosyltransferase (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 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) 1.52 -1.29 -9.52 1 2 0 29 161.204 0 ↓

Analogs

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Popular Name: PARPInhibitorIII,DPQ PARPInhibitorIII,DPQ

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.47 Binding ≤ 10μM
Q8CFB8-2-E ADP-ribosyltransferase (cluster #2 Of 2), Eukaryotic Eukaryotes 40 0.47 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) 2.61 -1.36 -44.57 2 4 1 42 303.426 6 ↓

Analogs

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Popular Name: MK-4827 MK-4827

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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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Popular Name: Olaparib Olaparib

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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:

target.name = PARP2-2-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PARP2-2-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PARP2-2-E&target.type=B10&filter.purchasability=purchasable

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