ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13797465

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	25	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	24.9	0.30	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	24.9	0.30	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)	2.62	5.92	-17.27	4	8	0	119	499.633	8	↓ MOL2 SDF SMILES Flexibase

13797468

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	22	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	22.2	0.30	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	22.2	0.30	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)	3.09	6.65	-16.43	4	8	0	119	513.66	9	↓ MOL2 SDF SMILES Flexibase

13797470

Analogs

15683283
32139049

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874-1-V	Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral	Viruses	5	0.31	Binding ≤ 10μM
Z80076-3-O	CEM-SS (T-cell Leukemia) (cluster #3 Of 5), Other	Other	19	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	5.14	0.31	Binding ≤ 1μM
Q72874_9HIV1	Q72874	Human Immunodeficiency Virus Type 1 Protease, 9hiv1	5.14	0.31	Binding ≤ 10μM
Z80076	Z80076	CEM-SS (T-cell Leukemia)	19	0.29	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	6.63	-16.92	4	8	0	119	527.687	8	↓ MOL2 SDF SMILES Flexibase

13797472

Analogs

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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)	2.28	8.22	-17.4	3	7	0	99	469.607	8	↓ MOL2 SDF SMILES Flexibase

13797473

Analogs

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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)	2.68	8.69	-15.15	3	7	0	99	483.634	8	↓ MOL2 SDF SMILES Flexibase

13797476

Analogs

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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)	1.78	5.15	-17.08	4	8	0	119	485.606	8	↓ MOL2 SDF SMILES Flexibase

13797479

Analogs

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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)	2.12	6.68	-15.53	5	8	0	125	498.649	8	↓ MOL2 SDF SMILES Flexibase

13797482

Analogs

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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)	3.48	7.43	-16.09	4	8	0	119	527.687	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 228222
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 228222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=228222&filter.purchasability=annotated

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', {
        "ring.id": "228222"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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