ZINC 12

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ZINC Item

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62973827

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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)	0.49	1.32	-36.92	2	4	1	32	240.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.8	-114.68	3	4	2	34	241.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.52	-87.07	3	4	2	34	241.379	5	↓ MOL2 SDF SMILES Flexibase

62973828

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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)	0.49	1.29	-37.11	2	4	1	32	240.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.76	-114.48	3	4	2	34	241.379	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.49	3.5	-86.03	3	4	2	34	241.379	5	↓ MOL2 SDF SMILES Flexibase

62973869

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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)	0.82	2.34	-34.46	2	4	1	32	254.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.32	-111.39	3	4	2	34	255.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.54	-88.17	3	4	2	34	255.406	5	↓ MOL2 SDF SMILES Flexibase

62973870

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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)	0.82	1.89	-36.78	2	4	1	32	254.398	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.09	-84.94	3	4	2	34	255.406	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.31	-111.22	3	4	2	34	255.406	5	↓ MOL2 SDF SMILES Flexibase

62973953

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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)	1.60	5.46	-115.85	3	4	2	34	283.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.3	-34.41	2	4	1	32	282.452	6	↓ MOL2 SDF SMILES Flexibase

62973954

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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)	1.60	5.92	-112.77	3	4	2	34	283.46	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	3.92	-37.05	2	4	1	32	282.452	6	↓ MOL2 SDF SMILES Flexibase

62973979

Analogs

44721389
44721392
44721443
44721446
44721844

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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)	1.35	5.11	-115.99	3	4	2	34	269.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.8	-34.37	2	4	1	32	268.425	6	↓ MOL2 SDF SMILES Flexibase

62973980

Analogs

44721389
44721392
44721443
44721446
44721844

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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)	1.35	4.91	-115.3	3	4	2	34	269.433	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	2.82	-34.47	2	4	1	32	268.425	6	↓ MOL2 SDF SMILES Flexibase

62982578

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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)	0.71	0.58	-7.54	1	5	0	52	278.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.79	-40.92	2	5	1	53	279.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	3.23	-43.21	2	5	1	53	279.408	5	↓ MOL2 SDF SMILES Flexibase

62982579

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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)	0.71	0.95	-5.25	1	5	0	52	278.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	3.16	-39.72	2	5	1	53	279.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.71	2.84	-42.46	2	5	1	53	279.408	5	↓ MOL2 SDF SMILES Flexibase

62982602

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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)	0.26	1.68	-5.16	1	5	0	52	264.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	3.9	-39.01	2	5	1	53	265.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.2	-46.32	2	5	1	53	265.381	5	↓ MOL2 SDF SMILES Flexibase

62982603

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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)	0.26	1.29	-6.38	1	5	0	52	264.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	3.09	-51.02	2	5	1	53	265.381	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	3.5	-43.12	2	5	1	53	265.381	5	↓ MOL2 SDF SMILES Flexibase

62982770

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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)	-0.35	-0.43	-41.59	4	6	1	75	297.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-2.05	-6.54	3	6	0	71	296.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	1.78	-98.88	5	6	2	77	298.431	6	↓ MOL2 SDF SMILES Flexibase

62982771

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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)	-0.35	-0.49	-41.69	4	6	1	75	297.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.35	-1.18	-8.03	3	6	0	71	296.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.35	1.71	-97.71	5	6	2	77	298.431	6	↓ MOL2 SDF SMILES Flexibase

62982826

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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)	-1.81	5.14	-72.43	3	6	1	74	298.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	4.68	-37.77	2	6	0	69	297.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.81	2.86	-36.74	2	6	0	72	297.399	6	↓ MOL2 SDF SMILES Flexibase

62982827

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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)	-1.81	5.03	-69.64	3	6	1	74	298.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.81	3.94	-33.62	2	6	0	69	297.399	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.81	2.49	-34.06	2	6	0	72	297.399	6	↓ MOL2 SDF SMILES Flexibase

62982860

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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)	-1.74	4.32	-67.08	3	6	1	74	284.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.74	4.61	-41.98	2	6	0	69	283.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	2.38	-37.73	2	6	0	72	283.372	6	↓ MOL2 SDF SMILES Flexibase

62982861

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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)	-1.74	4.4	-66.98	3	6	1	74	284.38	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.74	3.32	-39.48	2	6	0	69	283.372	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.74	2.07	-36.95	2	6	0	72	283.372	6	↓ MOL2 SDF SMILES Flexibase

62982888

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Popular Name: methyl methyl

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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	1.77	-6.54	1	6	0	54	297.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	3.98	-41.61	2	6	1	55	298.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.51	-34.63	2	6	1	59	298.407	7	↓ MOL2 SDF SMILES Flexibase

62982889

Analogs

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Popular Name: methyl methyl

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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	2.11	-4.53	1	6	0	54	297.399	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	4.32	-36.89	2	6	1	55	298.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	2.69	-39.59	2	6	1	59	298.407	7	↓ MOL2 SDF SMILES Flexibase

70337653

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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)	0.29	-0.13	-30.86	3	5	1	53	284.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	-1.28	-4.1	2	5	0	48	283.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	2.07	-83.82	4	5	2	54	285.432	6	↓ MOL2 SDF SMILES Flexibase

70337655

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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)	0.29	0.05	-30.78	3	5	1	53	284.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	-0.63	-3.23	2	5	0	48	283.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	2.26	-83.89	4	5	2	54	285.432	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324054
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 = 324054 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324054&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": "324054"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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