ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

19432924

Analogs

38003909
38003958

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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)	1.68	6.37	-59.44	1	5	-1	86	249.271	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	3.93	-133.34	0	5	-2	89	248.263	2	↓ MOL2 SDF SMILES Flexibase

19437428

Analogs

38003951

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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)	2.23	5.98	-56.33	1	5	-1	86	314.14	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	3.25	-126.73	0	5	-2	89	313.132	2	↓ MOL2 SDF SMILES Flexibase

36755041

Analogs

18140172

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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)	2.87	5.36	-8.03	1	3	0	46	220.297	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.33	3.43	-49.85	0	3	-1	49	219.289	3	↓ MOL2 SDF SMILES Flexibase

36755083

Analogs

18140172

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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)	3.52	5.64	-8.14	1	3	0	46	234.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.98	3.84	-50.91	0	3	-1	49	233.316	2	↓ MOL2 SDF SMILES Flexibase

36755160

Analogs

18140172

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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)	2.37	4.58	-8.26	1	3	0	46	206.27	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	2.65	-49.97	0	3	-1	49	205.262	2	↓ MOL2 SDF SMILES Flexibase

36755321

Analogs

18140172

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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)	2.75	5.66	-8.23	1	3	0	46	220.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.21	4.09	-49.21	0	3	-1	49	219.289	2	↓ MOL2 SDF SMILES Flexibase

36755338

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)	3.30	5.31	-6.89	1	3	0	46	285.166	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.76	3.37	-44.59	0	3	-1	49	284.158	2	↓ MOL2 SDF SMILES Flexibase

36755365

Analogs

18140172

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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)	2.59	5.39	-8.07	1	3	0	46	220.297	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	3.47	-50.43	0	3	-1	49	219.289	2	↓ MOL2 SDF SMILES Flexibase

36755371

Analogs

18140172

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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)	3.11	5.21	-8.16	1	3	0	46	285.166	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	3.27	-47.73	0	3	-1	49	284.158	2	↓ MOL2 SDF SMILES Flexibase

36755378

Analogs

18140172

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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)	3.17	5.2	-6.96	1	3	0	46	240.715	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	3.27	-44.6	0	3	-1	49	239.707	2	↓ MOL2 SDF SMILES Flexibase

36755436

Analogs

18140172

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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)	3.23	6.3	-7.93	1	3	0	46	234.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	4.53	-49.75	0	3	-1	49	233.316	2	↓ MOL2 SDF SMILES Flexibase

36755450

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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)	3.79	5.96	-7.2	1	3	0	46	299.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	3.8	-44.96	0	3	-1	49	298.185	2	↓ MOL2 SDF SMILES Flexibase

36755475

Analogs

18140172

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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)	3.08	6.05	-8.12	1	3	0	46	234.324	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	3.9	-50.95	0	3	-1	49	233.316	2	↓ MOL2 SDF SMILES Flexibase

36755481

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)	3.59	5.86	-8.01	1	3	0	46	299.193	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.05	3.7	-48.1	0	3	-1	49	298.185	2	↓ MOL2 SDF SMILES Flexibase

36755486

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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)	3.66	5.85	-7.27	1	3	0	46	254.742	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.11	3.7	-44.97	0	3	-1	49	253.734	2	↓ MOL2 SDF SMILES Flexibase

36755538

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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)	3.81	6.08	-6.71	1	3	0	46	299.193	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.26	4.15	-44.38	0	3	-1	49	298.185	3	↓ MOL2 SDF SMILES Flexibase

36755567

Analogs

18140172

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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)	3.90	6.7	-7.91	1	3	0	46	248.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.36	5.28	-50.1	0	3	-1	49	247.343	2	↓ MOL2 SDF SMILES Flexibase

36755574

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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)	4.46	6.36	-7.12	1	3	0	46	313.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	4.56	-45.38	0	3	-1	49	312.212	2	↓ MOL2 SDF SMILES Flexibase

36755588

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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)	3.74	6.44	-8.09	1	3	0	46	248.351	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.20	4.66	-51.39	0	3	-1	49	247.343	2	↓ MOL2 SDF SMILES Flexibase

36755591

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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)	4.26	6.25	-7.95	1	3	0	46	313.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	4.46	-48.6	0	3	-1	49	312.212	2	↓ MOL2 SDF SMILES Flexibase

36755594

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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)	4.32	6.26	-7.14	1	3	0	46	268.769	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.78	4.45	-45.41	0	3	-1	49	267.761	2	↓ MOL2 SDF SMILES Flexibase

13683418

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	9300	0.44	Binding ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	2600	0.49	Binding ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 5), Other	Other	9300	0.44	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	240	0.58	Binding ≤ 1μM
Z50643	Z50643	Hepatitis C Virus	2600	0.49	Binding ≤ 10μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	240	0.58	Binding ≤ 10μM
Z50643	Z50643	Hepatitis C Virus	150	0.60	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)	1.10	2.62	-54.11	2	6	-1	106	237.216	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	0.47	-115.71	1	6	-2	109	236.208	2	↓ MOL2 SDF SMILES Flexibase

13683470

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	680	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	65	0.53	Binding ≤ 1μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	65	0.53	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)	0.98	3.87	-67.4	2	9	-1	152	282.213	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	0.32	-125.31	1	9	-2	155	281.205	3	↓ MOL2 SDF SMILES Flexibase

13683552

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	8700	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	8700	0.35	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)	1.05	3.54	-65.57	1	9	-1	141	296.24	3	↓ MOL2 SDF SMILES Flexibase

13683556

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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)	1.70	4.88	-63.89	1	9	-1	141	322.278	5	↓ MOL2 SDF SMILES Flexibase

13683571

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8-2-V	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase (cluster #2 Of 2), Viral	Viruses	4700	0.44	Binding ≤ 10μM
Z50643-2-O	Hepatitis C Virus (cluster #2 Of 2), Other	Other	5600	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	460	0.52	Binding ≤ 1μM
Z50643	Z50643	Hepatitis C Virus	3200	0.45	Binding ≤ 10μM
Q8JXU8_9HEPC	Q8JXU8	Hepatitis C Virus NS5B RNA-dependent RNA Polymerase, 9hepc	4200	0.44	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)	1.17	3.01	-57.04	1	6	-1	95	251.243	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 46569
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 = 46569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=46569&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": "46569"        

    });
</script>

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