ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36104884

Analogs

16690142
16690143

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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)	4.09	6.88	-7.69	1	6	0	63	406.939	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.58	-50.48	0	6	-1	66	405.931	4	↓ MOL2 SDF SMILES Flexibase

36104887

Analogs

16690142
16690143

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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)	4.09	6.65	-7.83	1	6	0	63	406.939	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	7.35	-50.2	0	6	-1	66	405.931	4	↓ MOL2 SDF SMILES Flexibase

36104891

Analogs

16690145
16690146

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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)	4.11	6.65	-7.15	1	6	0	63	406.939	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	7.36	-49.74	0	6	-1	66	405.931	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.11	8.39	-38.81	2	6	1	64	407.947	4	↓ MOL2 SDF SMILES Flexibase

36104893

Analogs

16690145
16690146

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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)	4.11	6.76	-7.17	1	6	0	63	406.939	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	7.47	-50.04	0	6	-1	66	405.931	4	↓ MOL2 SDF SMILES Flexibase

36104896

Analogs

16690148
16690149

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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)	3.58	6.5	-8.69	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	7.21	-56.75	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104900

Analogs

16690148
16690149

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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)	3.58	6.23	-8.91	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	6.94	-56.86	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104903

Analogs

16690151
16690152

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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)	3.60	6.21	-7.7	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.92	-50.66	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104905

Analogs

16690151
16690152

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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)	3.60	6.32	-7.86	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	7.03	-51.07	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104908

Analogs

16690154
16690155

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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)	3.62	6.21	-7.33	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.92	-46.58	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104911

Analogs

16690154
16690155

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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)	3.62	6.32	-7.27	1	6	0	63	390.484	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	7.03	-46.67	0	6	-1	66	389.476	4	↓ MOL2 SDF SMILES Flexibase

36104915

Analogs

16690157
16690158

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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	6.81	-6.71	1	6	0	63	386.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.52	-50.62	0	6	-1	66	385.513	4	↓ MOL2 SDF SMILES Flexibase

36104918

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	6.93	-6.67	1	6	0	63	386.521	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	7.64	-50.79	0	6	-1	66	385.513	4	↓ MOL2 SDF SMILES Flexibase

36104921

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)	4.37	7.7	-6.5	1	6	0	63	400.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	8.4	-50.42	0	6	-1	66	399.54	5	↓ MOL2 SDF SMILES Flexibase

36104924

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)	4.37	7.58	-6.56	1	6	0	63	400.548	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.37	8.29	-50.51	0	6	-1	66	399.54	5	↓ MOL2 SDF SMILES Flexibase

36104927

Analogs

16690163
16690164

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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)	3.49	5.43	-8.34	1	7	0	72	402.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	6.14	-53.86	0	7	-1	75	401.512	5	↓ MOL2 SDF SMILES Flexibase

36104930

Analogs

16690163
16690164

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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)	3.49	5.54	-8.42	1	7	0	72	402.52	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.49	6.25	-54.14	0	7	-1	75	401.512	5	↓ MOL2 SDF SMILES Flexibase

41635814

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)	3.46	5.87	-6.8	1	6	0	63	372.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.58	-50.55	0	6	-1	66	371.486	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7.91	-36.29	2	6	1	64	373.502	4	↓ MOL2 SDF SMILES Flexibase

41635816

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)	3.46	5.97	-6.84	1	6	0	63	372.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.68	-50.75	0	6	-1	66	371.486	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7.92	-36.41	2	6	1	64	373.502	4	↓ MOL2 SDF SMILES Flexibase

41635818

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)	3.46	6.25	-6.68	1	6	0	63	372.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.96	-50.58	0	6	-1	66	371.486	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7.87	-35.63	2	6	1	64	373.502	4	↓ MOL2 SDF SMILES Flexibase

41635820

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)	3.46	6.13	-6.77	1	6	0	63	372.494	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.84	-50.48	0	6	-1	66	371.486	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.46	7.88	-35.67	2	6	1	64	373.502	4	↓ MOL2 SDF SMILES Flexibase

41636200

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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)	2.99	5.33	-6.83	1	6	0	63	344.44	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	6.04	-48.11	0	6	-1	66	343.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	7.39	-37.41	2	6	1	64	345.448	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 49417
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 = 49417 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49417&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": "49417"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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