UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N(2)-PHENYLGUANINE N(2)-PHENYLGUANINE

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 8000 0.42 Binding ≤ 10μM
Q6L709-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1600 0.48 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 8000 0.42 Functional ≤ 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) 1.58 6.1 -16.23 3 6 0 86 227.227 2 ↓

Analogs

3872402
3872402
12503434
12503434
13518137
13518137
13704060
13704060
26647802
26647802

Draw Identity 99% 90% 80% 70%

Popular Name: Brivudine Brivudine

Find On: PubMed — Wikipedia — Google

Vendors

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 300 0.48 Binding ≤ 10μM
Z50515-1-O Human Herpesvirus 2 (cluster #1 Of 2), Other Other 76 0.52 Functional ≤ 10μM
Z50527-1-O Human Herpesvirus 3 (cluster #1 Of 3), Other Other 8 0.60 Functional ≤ 10μM
Z50530-1-O Human Herpesvirus 5 (cluster #1 Of 5), Other Other 16 0.57 Functional ≤ 10μM
Z50600-1-O Vaccinia Virus (cluster #1 Of 2), Other Other 4000 0.40 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 80 0.52 Functional ≤ 10μM
Z80942-1-O HEL (Embryonic Lung Cells) (cluster #1 Of 2), Other Other 5 0.61 Functional ≤ 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) -0.94 -2.42 -16.76 3 7 0 105 333.138 3 ↓
Hi High (pH 8-9.5) -0.48 -5.09 -53.72 2 7 -1 108 332.13 3 ↓

Analogs

1842580
1842580
2545102
2545102
2572653
2572653
3831529
3831529
5765078
5765078

Draw Identity 99% 90% 80% 70%

Popular Name: Thymidine Thymidine

Find On: PubMed — Wikipedia — Google

Vendors

And 41 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.62 Binding ≤ 10μM
KITH-1-E Thymidine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.47 Functional ≤ 10μM
A3RLP8-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 4100 0.44 Binding ≤ 10μM
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 1000 0.49 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 300 0.54 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 0 0.00 Functional ≤ 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) -1.43 -3.77 -16.41 3 7 0 105 242.231 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN INN

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-V Thymidine Kinase (cluster #1 Of 1), Viral Viruses 3200 0.38 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) -0.90 -9.42 -18.54 4 8 0 124 349.137 3 ↓

Parameters Provided:

annotation.name = KITH_HHV1S
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 'KITH\\_HHV1S' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=KITH_HHV1S&filter.purchasability=purchasable

Embed Link to Results