ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22772452

Analogs

37801057
37801058
37801105
37801106

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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)	2.60	8.96	-44.76	1	6	1	46	396.511	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	6.72	-13.08	0	6	0	45	395.503	6	↓ MOL2 SDF SMILES Flexibase

22772456

Analogs

37801057
37801058
37801105
37801106

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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)	2.60	9.21	-47.04	1	6	1	46	396.511	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	6.8	-12.45	0	6	0	45	395.503	6	↓ MOL2 SDF SMILES Flexibase

22772891

Analogs

37801057
37801058
37801105
37801106

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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)	2.98	10.08	-45.91	1	6	1	46	410.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.82	-11.46	0	6	0	45	409.53	7	↓ MOL2 SDF SMILES Flexibase

22772895

Analogs

37801057
37801058
37801105
37801106

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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)	2.98	9.89	-43.6	1	6	1	46	410.538	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.63	-10.62	0	6	0	45	409.53	7	↓ MOL2 SDF SMILES Flexibase

22772919

Analogs

6649309
6911009

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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)	2.70	9.09	-46.48	1	7	1	56	426.537	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	6.72	-14.59	0	7	0	54	425.529	8	↓ MOL2 SDF SMILES Flexibase

22772968

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)	3.77	8.16	-46.11	2	6	1	55	416.929	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	5.89	-10.83	1	6	0	54	415.921	6	↓ MOL2 SDF SMILES Flexibase

22772972

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)	3.77	8.16	-46.06	2	6	1	55	416.929	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	5.89	-11.14	1	6	0	54	415.921	6	↓ MOL2 SDF SMILES Flexibase

22773026

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)	3.91	8.86	-45.03	2	6	1	55	410.538	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	6.54	-12.06	1	6	0	54	409.53	6	↓ MOL2 SDF SMILES Flexibase

22773032

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)	3.91	8.86	-45.05	2	6	1	55	410.538	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.91	6.76	-12.42	1	6	0	54	409.53	6	↓ MOL2 SDF SMILES Flexibase

22773036

Analogs

25074401
25074407

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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)	3.14	8.94	-44.61	2	6	1	55	410.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.46	-11.1	1	6	0	54	409.53	7	↓ MOL2 SDF SMILES Flexibase

22773040

Analogs

25074401
25074407

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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)	3.14	8.94	-44.73	2	6	1	55	410.538	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	6.65	-11.37	1	6	0	54	409.53	7	↓ MOL2 SDF SMILES Flexibase

22773150

Analogs

6910063
7640365

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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)	2.17	6	-49.44	2	8	1	74	428.509	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.17	3.76	-15.49	1	8	0	73	427.501	8	↓ MOL2 SDF SMILES Flexibase

22774729

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)	2.93	7.59	-44.7	2	6	1	55	382.484	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.01	-13.22	1	6	0	54	381.476	6	↓ MOL2 SDF SMILES Flexibase

22778277

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)	2.83	9.82	-45.19	1	6	1	46	396.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	7.55	-11.34	0	6	0	45	395.503	6	↓ MOL2 SDF SMILES Flexibase

22778283

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)	2.83	9.04	-46.07	1	6	1	46	396.511	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.77	-11.96	0	6	0	45	395.503	6	↓ MOL2 SDF SMILES Flexibase

22779125

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)	3.10	7.04	-47.28	2	7	1	64	412.51	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.61	-17.11	1	7	0	63	411.502	7	↓ MOL2 SDF SMILES Flexibase

22779131

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)	3.10	7.04	-47.35	2	7	1	64	412.51	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	4.82	-15.56	1	7	0	63	411.502	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 126248
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 = 126248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=126248&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": "126248"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results