UCSF
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Analogs

33805200
33805200

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Popular Name: (E)-(5-ethyl-2-mercapto-3-thienyl)methylene-[2-[(5-ethyl-2-mercapto-3-thienyl)methyleneammonio]ethyl (E)-(5-ethyl-2-mercapto-3-thieny…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q7ZJM1-3-V Human Immunodeficiency Virus Type 1 Integrase (cluster #3 Of 6), Viral Viruses 6000 0.33 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) 5.03 9.99 -99.06 2 2 2 28 370.634 7 ↓
Hi High (pH 8-9.5) 5.03 10.29 -44.48 1 2 -1 26 367.61 7 ↓
Mid Mid (pH 6-8) 5.03 10.13 -47.76 2 2 1 28 369.626 7 ↓

Analogs

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Popular Name: N,N'-Bis(2-mercaptobenzoyl)hydrazide N,N'-Bis(2-mercaptobenzoyl)hydra…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-5-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #5 Of 6), Viral Viruses 4300 0.38 Binding ≤ 10μM
Q7ZJM1-3-V Human Immunodeficiency Virus Type 1 Integrase (cluster #3 Of 6), Viral Viruses 5100 0.37 Binding ≤ 10μM
Z50607-4-O Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other Other 4300 0.38 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) 2.29 -5.02 -111.73 2 4 -2 58 302.38 3 ↓

Parameters Provided:

target.name = Q7ZJM1-3-V
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 'Q7ZJM1-3-V' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q7ZJM1-3-V&target.type=B10&filter.purchasability=purchasable

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