ZINC 12

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Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33819065

Analogs

33819066
28112163

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	7000	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	7000	0.19	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)	5.01	14.95	-238.11	6	6	4	61	520.81	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	15.14	-153.82	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.01	12.72	-141.67	5	6	3	60	519.802	6	↓ MOL2 SDF SMILES Flexibase

33819066

Analogs

33819065

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9-2-V	Hepatitis C Virus NS3 Protease/helicase (cluster #2 Of 3), Viral	Viruses	7000	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	7000	0.19	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)	5.01	14.6	-238.05	6	6	4	61	520.81	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	14.71	-154.32	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	14.71	-153.35	6	6	3	61	519.802	6	↓ MOL2 SDF SMILES Flexibase

36126627

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)	1.29	6.85	-96.01	5	5	2	66	348.466	4	↓ MOL2 SDF SMILES Flexibase

36126628

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)	1.29	6.75	-100.32	5	5	2	66	348.466	4	↓ MOL2 SDF SMILES Flexibase

12402918

Analogs

1578004
1578006

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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)	1.88	-3.01	-28.03	2	2	1	26	173.667	1	↓ MOL2 SDF SMILES Flexibase

22710130

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)	4.30	11.37	-64.36	2	8	-1	109	473.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.79	-21.94	3	8	0	103	474.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	11.67	-51.21	2	8	-1	105	473.34	2	↓ MOL2 SDF SMILES Flexibase

54421948

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)	4.30	11.21	-63.58	2	8	-1	109	473.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.33	-20.48	3	8	0	103	474.348	2	↓ MOL2 SDF SMILES Flexibase

54421949

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)	4.30	11.15	-63.41	2	8	-1	109	473.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.67	12.4	-20.73	3	8	0	103	474.348	2	↓ MOL2 SDF SMILES Flexibase

14010417

Analogs

19859324
19859325
19859327

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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)	4.35	11.76	-14.37	2	6	0	74	396.878	3	↓ MOL2 SDF SMILES Flexibase

14244894

Analogs

14244895
14244896
14244897

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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)	3.76	6.33	-6.58	1	4	0	43	385.327	5	↓ MOL2 SDF SMILES Flexibase

14244895

Analogs

14244896
14244897
14244894

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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)	3.76	6.8	-30.26	2	4	1	44	386.335	5	↓ MOL2 SDF SMILES Flexibase

14244896

Analogs

14244897
14244894
14244895

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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)	3.76	5.92	-6.65	1	4	0	43	385.327	5	↓ MOL2 SDF SMILES Flexibase

14244897

Analogs

14244894
14244895

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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)	3.76	6.33	-6.59	1	4	0	43	385.327	5	↓ MOL2 SDF SMILES Flexibase

14248098

Analogs

14248101
14248104
14248106

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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)	2.51	4.18	-10.64	1	6	0	71	395.55	5	↓ MOL2 SDF SMILES Flexibase

14248101

Analogs

14248104
14248106
14248098

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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)	2.51	4.62	-37.53	2	6	1	73	396.558	5	↓ MOL2 SDF SMILES Flexibase

14248104

Analogs

14248106
14248098
14248101

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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)	2.51	3.79	-10.7	1	6	0	71	395.55	5	↓ MOL2 SDF SMILES Flexibase

14248106

Analogs

14248098
14248101

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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)	2.51	4.18	-10.91	1	6	0	71	395.55	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13819
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 = 13819 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13819&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": "13819"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results