ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P89582-1-V	Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral	Viruses	1600	0.62	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	500	0.68	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.45	-5.51	-17.65	5	6	0	110	185.135	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.45	-4.3	-57.45	4	6	-1	113	184.127	1	↓ MOL2 SDF SMILES Flexibase

4015433

Analogs

4902078

Draw Identity 99% 90% 80% 70%

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Popular Name:

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Vendors

And 17 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P89582-1-V	Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral	Viruses	2300	0.42	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	0.45	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.58	0.83	-16.73	3	5	0	91	258.229	0	↓ MOL2 SDF SMILES Flexibase

13556374

Analogs

4098735

Draw Identity 99% 90% 80% 70%

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Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P89582-1-V	Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral	Viruses	500	0.24	Binding ≤ 10μM
Q7ZJM1-5-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral	Viruses	700	0.23	Binding ≤ 10μM
Q7ZJM1-5-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #5 Of 6), Viral	Viruses	1400	0.22	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.21	1.52	-60.22	6	12	-1	214	515.447	9	↓ MOL2 SDF SMILES Flexibase

3869510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: digallate digallate

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P89582-1-V	Human Immunodeficiency Virus Type 2 Integrase (cluster #1 Of 1), Viral	Viruses	2500	0.34	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	900	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	-6.08	-55.15	5	9	-1	167	321.217	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = P89582-1-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 'P89582-1-V' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=P89582-1-V&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "P89582-1-V",        
        "target.type": "B10"        

    });
</script>