ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36977500

Analogs

37282660
37282661

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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)	1.07	2.4	-39.59	3	6	1	71	299.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.24	-10.72	2	6	0	66	298.412	5	↓ MOL2 SDF SMILES Flexibase

36977502

Analogs

37282660
37282661

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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)	1.07	2.4	-38.02	3	6	1	71	299.42	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.14	-10.53	2	6	0	66	298.412	5	↓ MOL2 SDF SMILES Flexibase

54770729

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)	0.67	2.07	-8.68	2	4	0	54	225.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.33	-44.49	3	4	1	59	226.325	3	↓ MOL2 SDF SMILES Flexibase

54770730

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)	0.67	1.97	-8.97	2	4	0	54	225.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.33	-44.45	3	4	1	59	226.325	3	↓ MOL2 SDF SMILES Flexibase

40447383

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)	1.16	4.05	-40.61	3	4	1	59	268.406	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.89	-8.61	2	4	0	54	267.398	3	↓ MOL2 SDF SMILES Flexibase

40447385

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)	1.16	3.88	-41.08	3	4	1	59	268.406	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.57	-9.29	2	4	0	54	267.398	3	↓ MOL2 SDF SMILES Flexibase

40447387

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)	1.16	3.8	-41.29	3	4	1	59	268.406	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.8	-10.01	2	4	0	54	267.398	3	↓ MOL2 SDF SMILES Flexibase

40447388

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)	1.16	4.06	-40.45	3	4	1	59	268.406	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.61	-9.12	2	4	0	54	267.398	3	↓ MOL2 SDF SMILES Flexibase

37282660

Analogs

36977500
36977502

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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)	1.65	5.96	-42.26	3	5	1	62	297.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.7	-9.3	2	5	0	57	296.44	6	↓ MOL2 SDF SMILES Flexibase

37282661

Analogs

36977500
36977502

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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)	1.65	5.96	-42.31	3	5	1	62	297.448	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	5.6	-9.74	2	5	0	57	296.44	6	↓ MOL2 SDF SMILES Flexibase

37282880

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)	1.45	3.31	-40.98	3	4	1	59	254.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.15	-8.42	2	4	0	54	253.371	3	↓ MOL2 SDF SMILES Flexibase

37282881

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)	1.45	3.14	-41.44	3	4	1	59	254.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	2.83	-9.12	2	4	0	54	253.371	3	↓ MOL2 SDF SMILES Flexibase

37282882

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)	1.45	3.06	-41.65	3	4	1	59	254.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.06	-9.84	2	4	0	54	253.371	3	↓ MOL2 SDF SMILES Flexibase

37282883

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)	1.45	3.32	-40.82	3	4	1	59	254.379	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	2.87	-8.93	2	4	0	54	253.371	3	↓ MOL2 SDF SMILES Flexibase

37282890

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)	2.89	5.91	-40.16	3	4	1	59	310.487	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.75	-8.13	2	4	0	54	309.479	4	↓ MOL2 SDF SMILES Flexibase

37282891

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)	2.89	5.73	-40.66	3	4	1	59	310.487	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.43	-8.86	2	4	0	54	309.479	4	↓ MOL2 SDF SMILES Flexibase

37282892

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)	2.89	5.66	-40.89	3	4	1	59	310.487	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.65	-9.63	2	4	0	54	309.479	4	↓ MOL2 SDF SMILES Flexibase

37282893

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)	2.89	5.92	-40	3	4	1	59	310.487	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	5.47	-8.67	2	4	0	54	309.479	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 129533
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 = 129533 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=129533&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": "129533"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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