UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5935212
5935212
6118330
6118330

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Popular Name: 6-AMINOCHRYSENE 6-AMINOCHRYSENE

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And 3 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 600 0.46 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) 4.88 -0.22 -7.94 2 1 0 26 243.309 0 ↓

Analogs

5935219
5935219
6117983
6117983

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Popular Name: 6-Nitrochrysene-D11 6-Nitrochrysene-D11

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 6700 0.34 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) 5.35 2.1 -10.34 0 3 0 45 273.291 1 ↓

Analogs

3112813
3112813

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Popular Name: 2-(2,4,7-trinitrofluoren-9-ylidene)propanedinitrile 2-(2,4,7-trinitrofluoren-9-ylide…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-3-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 5400 0.27 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) 3.33 11.43 -9.3 0 11 0 185 363.245 3 ↓

Analogs

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Popular Name: 6-fluorochrysene 6-fluorochrysene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 2800 0.41 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) 4.58 11.07 -6.91 0 0 0 0 246.284 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Chrysene Chrysene

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And 23 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 8980 0.39 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) 5.46 1.6 -6.78 0 0 0 0 228.294 0 ↓

Analogs

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Popular Name: 2-nitro-1,5-diphenyl-3-(p-tolyl)benzene 2-nitro-1,5-diphenyl-3-(p-tolyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-3-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #3 Of 3), Eukaryotic Eukaryotes 2000 0.28 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) 7.59 3.72 -9.77 0 3 0 45 365.432 4 ↓

Analogs

1721229
1721229
2141556
2141556
4699507
4699507
652740
652740

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Popular Name: 2,2-dichloro-N-chrysen-6-yl-acetamide 2,2-dichloro-N-chrysen-6-yl-acet…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 500 0.37 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) 5.76 0.18 -11.95 1 2 0 29 354.236 2 ↓

Parameters Provided:

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

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