UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Allopurinol Allopurinol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 8300 0.71 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) -0.53 0.97 -12.87 2 5 0 74 136.114 0 ↓
Mid Mid (pH 6-8) -0.08 -1.12 -39.12 1 5 -1 78 135.106 0 ↓
Mid Mid (pH 6-8) -0.08 -0.99 -43.93 1 5 -1 78 135.106 0 ↓

Analogs

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Popular Name: 1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine 1-[4-(trifluoromethyl)phenyl]pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 180 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) 1.86 6.72 -9.75 2 5 0 70 279.225 2 ↓

Analogs

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Popular Name: 4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzonitrile 4-(4-aminopyrazolo[3,4-d]pyrimid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.50 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) 0.72 6.12 -11.49 2 6 0 93 236.238 1 ↓

Analogs

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Popular Name: 1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine 1-(4-nitrophenyl)-1H-pyrazolo[3,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.42 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) 0.93 -0.62 -11.25 2 8 0 115 256.225 2 ↓

Analogs

40175790
40175790

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Popular Name: DNC014301 DNC014301

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 130 0.57 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) 1.26 4.66 -9.66 1 5 0 67 223.239 2 ↓
Ref Reference (pH 7) 1.26 4.64 -8.91 1 5 0 67 223.239 2 ↓
Hi High (pH 8-9.5) 1.26 4.52 -41.5 0 5 -1 66 222.231 2 ↓

Analogs

26272432
26272432
40169601
40169601
40175769
40175769
40175791
40175791
3634375
3634375

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Popular Name: DNC014300 DNC014300

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 170 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) 1.05 4.64 -11.07 1 5 0 67 223.239 2 ↓
Hi High (pH 8-9.5) 1.05 4.52 -39.9 0 5 -1 66 222.231 2 ↓
Lo Low (pH 4.5-6) 1.05 5.09 -42.57 2 5 1 69 224.247 2 ↓

Analogs

40169582
40169582

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Popular Name: 4-[3-(4-methoxy-3-nitro-phenyl)-1H-1,2,4-triazol-5-yl]pyridine 4-[3-(4-methoxy-3-nitro-phenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.54 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) 2.28 7.23 -14.37 1 8 0 110 297.274 4 ↓
Hi High (pH 8-9.5) 2.28 7.09 -43.96 0 8 -1 108 296.266 4 ↓

Analogs

40169660
40169660
40169662
40169662
40169664
40169664
40169666
40169666
40169668
40169668

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Popular Name: 4-[3-(4-chloro-3-nitro-phenyl)-1H-1,2,4-triazol-5-yl]pyridine 4-[3-(4-chloro-3-nitro-phenyl)-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.55 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) 2.90 7.53 -11.13 1 7 0 100 301.693 3 ↓
Hi High (pH 8-9.5) 2.90 7.38 -38.21 0 7 -1 99 300.685 3 ↓

Analogs

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Popular Name: DNC011949 DNC011949

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.48 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) 1.10 5.73 -51.21 0 5 -1 82 212.188 2 ↓

Analogs

39307407
39307407

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Popular Name: 2-Amino-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one 2-Amino-7-methyl-3H-pyrrolo[2,3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.64 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) -0.13 3.35 -13.94 3 5 0 77 164.168 0 ↓

Analogs

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Popular Name: 2-Amino-7H-pyrrolo[2,3-d]pyrimidin-4-ol 2-Amino-7H-pyrrolo[2,3-d]pyrimid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DYR-1-E Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 560 0.80 Binding ≤ 10μM
XDH-1-E Xanthine Dehydrogenase (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.70 Binding ≤ 10μM
TYSY-1-B Thymidylate Synthase (cluster #1 Of 1), Bacterial Bacteria 550 0.80 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) -0.49 1.49 -15.51 3 5 0 84 150.141 0 ↓
Ref Reference (pH 7) -0.20 1.72 -13.5 4 5 0 88 150.141 0 ↓
Hi High (pH 8-9.5) -1.07 0.78 -46.47 2 5 -1 77 149.133 0 ↓

Parameters Provided:

target.name = XDH-1-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 'XDH-1-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=XDH-1-E&target.type=B10&filter.purchasability=purchasable

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