ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62915829

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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)	0.84	6.03	-70.84	2	5	0	77	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.82	-50.98	1	5	-1	72	253.322	4	↓ MOL2 SDF SMILES Flexibase

62915834

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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)	0.84	6.09	-70.21	2	5	0	77	254.33	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	4.9	-54.98	1	5	-1	72	253.322	4	↓ MOL2 SDF SMILES Flexibase

62917534

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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)	1.18	6.64	-65.63	2	5	0	77	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	5.46	-45.97	1	5	-1	72	267.349	5	↓ MOL2 SDF SMILES Flexibase

62917537

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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)	1.18	6.59	-69.03	2	5	0	77	268.357	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	5.39	-54.16	1	5	-1	72	267.349	5	↓ MOL2 SDF SMILES Flexibase

62918744

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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)	1.73	7.41	-65.83	2	5	0	77	282.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	6.22	-46.24	1	5	-1	72	281.376	6	↓ MOL2 SDF SMILES Flexibase

62918747

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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)	1.73	7.34	-69.24	2	5	0	77	282.384	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	6.13	-54.61	1	5	-1	72	281.376	6	↓ MOL2 SDF SMILES Flexibase

62972341

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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)	1.00	6.21	-90.49	3	4	2	41	241.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5	-41.44	2	4	1	37	240.371	4	↓ MOL2 SDF SMILES Flexibase

62972342

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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)	1.00	6.21	-90.42	3	4	2	41	241.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.00	5	-41.37	2	4	1	37	240.371	4	↓ MOL2 SDF SMILES Flexibase

62972735

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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)	1.75	7.22	-89.7	3	4	2	41	269.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6.02	-39.51	2	4	1	37	268.425	6	↓ MOL2 SDF SMILES Flexibase

62972736

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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)	1.75	7.25	-89.6	3	4	2	41	269.433	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	6	-39.37	2	4	1	37	268.425	6	↓ MOL2 SDF SMILES Flexibase

67491419

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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)	-0.44	3.36	-111.31	5	6	2	81	298.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	0.88	-13.93	3	6	0	79	296.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	3.07	-37.6	4	6	1	80	297.423	5	↓ MOL2 SDF SMILES Flexibase

37299708

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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)	0.90	3.06	-53.02	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.02	-30.06	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase

37299710

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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)	0.90	3.38	-53.56	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.67	-35.85	3	4	1	51	268.425	6	↓ MOL2 SDF SMILES Flexibase

37596788

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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)	0.16	8.06	-23.95	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37596789

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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)	0.16	7.34	-22.47	1	5	0	65	268.357	5	↓ MOL2 SDF SMILES Flexibase

37596864

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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)	-0.17	7.29	-28.4	1	5	0	65	254.33	5	↓ MOL2 SDF SMILES Flexibase

37826757

Analogs

48560826
48560829

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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)	0.34	4.28	-42.67	3	5	1	66	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.08	-16.78	2	5	0	61	253.346	4	↓ MOL2 SDF SMILES Flexibase

37826758

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48560826
48560829

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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)	0.34	4.55	-42.16	3	5	1	66	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	3.36	-15.81	2	5	0	61	253.346	4	↓ MOL2 SDF SMILES Flexibase

67739980

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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)	-0.44	3.36	-111.81	5	6	2	81	298.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	0.92	-14.52	3	6	0	79	296.415	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.44	3.08	-39.02	4	6	1	80	297.423	5	↓ MOL2 SDF SMILES Flexibase

42434882

Analogs

42434918
42434934
42434935
42434936
42434937

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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)	0.61	2.54	-38.17	3	4	1	57	227.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	1.42	-7.64	2	4	0	53	226.32	4	↓ MOL2 SDF SMILES Flexibase

42434883

Analogs

42434918
42434934
42434935
42434936
42434937

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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)	0.61	2.54	-38.3	3	4	1	57	227.328	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	1.42	-7.58	2	4	0	53	226.32	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 308039
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 = 308039 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=308039&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": "308039"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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