ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36870985

Analogs

44651804
44651979

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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)	0.28	2.37	-48.55	4	4	1	69	192.242	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.28	2.41	-8.64	3	4	0	68	191.234	2	↓ MOL2 SDF SMILES Flexibase

36872364

Analogs

44651804
44651979

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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)	-1.04	2.86	-45.41	4	4	1	69	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	2.98	-9.67	3	4	0	68	205.261	2	↓ MOL2 SDF SMILES Flexibase

36872365

Analogs

44651804
44651979

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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)	-1.04	3.13	-50.57	4	4	1	69	206.269	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	3.24	-8.2	3	4	0	68	205.261	2	↓ MOL2 SDF SMILES Flexibase

36872544

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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)	-0.54	3.95	-49.55	4	4	1	69	220.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	4.04	-8.05	3	4	0	68	219.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	4.34	-115.36	5	4	2	71	221.304	3	↓ MOL2 SDF SMILES Flexibase

36872545

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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)	-0.54	3.68	-44.28	4	4	1	69	220.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	3.83	-7.62	3	4	0	68	219.288	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.54	4.32	-113.59	5	4	2	71	221.304	3	↓ MOL2 SDF SMILES Flexibase

36873959

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)	0.02	4.72	-50.81	4	4	1	69	234.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	4.87	-8.22	3	4	0	68	233.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	5.11	-118.1	5	4	2	71	235.331	4	↓ MOL2 SDF SMILES Flexibase

36873960

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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)	0.02	4.45	-45.48	4	4	1	69	234.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.02	4.56	-8.26	3	4	0	68	233.315	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.02	5.09	-116.38	5	4	2	71	235.331	4	↓ MOL2 SDF SMILES Flexibase

36876250

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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	4.33	-99.82	5	4	2	71	221.304	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.35	4.3	-49.85	4	4	1	69	220.296	4	↓ MOL2 SDF SMILES Flexibase

36876342

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)	0.08	3.11	-49.55	4	4	1	69	206.269	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	3.55	-108.71	5	4	2	71	207.277	3	↓ MOL2 SDF SMILES Flexibase

36876767

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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)	1.12	5.89	-88.33	5	4	2	71	249.358	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	5.87	-48.51	4	4	1	69	248.35	6	↓ MOL2 SDF SMILES Flexibase

36876934

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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)	0.24	4.94	-45.48	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	5.09	-7.4	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.58	-117.19	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36876935

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)	0.24	5.21	-50.92	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.24	5.33	-7.84	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.24	5.57	-119.43	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36877193

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)	-0.29	3.93	-44.71	4	4	1	69	234.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	4.09	-7.36	3	4	0	68	233.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	4.91	-112.97	5	4	2	71	235.331	3	↓ MOL2 SDF SMILES Flexibase

36877195

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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	4.31	-49.41	4	4	1	69	234.323	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	4.39	-7.92	3	4	0	68	233.315	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.29	4.8	-115.73	5	4	2	71	235.331	3	↓ MOL2 SDF SMILES Flexibase

36877342

Analogs

44651804
44651979

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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)	0.65	4.24	-42.86	3	4	1	58	206.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.65	3.24	-9.47	2	4	0	54	205.261	3	↓ MOL2 SDF SMILES Flexibase

36877887

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)	0.21	4.93	-50.58	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	5.07	-8.07	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.55	-117.13	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36877888

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)	0.21	5.65	-50.79	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	5.81	-7.6	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.43	-118.2	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36877889

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)	0.21	4.57	-45.68	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	4.7	-8.13	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.43	-116.2	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36877890

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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)	0.21	5.45	-45.16	4	4	1	69	248.35	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	5.56	-7.58	3	4	0	68	247.342	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	5.56	-115.65	5	4	2	71	249.358	4	↓ MOL2 SDF SMILES Flexibase

36878205

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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	1.58	-44.43	4	6	1	103	298.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	1.38	-19.97	3	6	0	102	297.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	1.88	-140.22	5	6	2	105	299.396	5	↓ MOL2 SDF SMILES Flexibase

36878206

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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	1.58	-43.76	4	6	1	103	298.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.75	1.6	-21.19	3	6	0	102	297.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.75	1.9	-141.65	5	6	2	105	299.396	5	↓ MOL2 SDF SMILES Flexibase

36878270

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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)	1.63	6.67	-85.17	5	4	2	71	263.385	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	6.65	-48.44	4	4	1	69	262.377	7	↓ MOL2 SDF SMILES Flexibase

70203996

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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)	0.62	5.11	-93.18	5	4	2	71	235.331	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	5.09	-49.58	4	4	1	69	234.323	5	↓ MOL2 SDF SMILES Flexibase

70318300

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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)	0.75	5.05	-103.8	5	4	2	71	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	5.03	-50.03	4	4	1	69	234.323	4	↓ MOL2 SDF SMILES Flexibase

70318301

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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)	0.75	5.05	-105.27	5	4	2	71	235.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	5.03	-52.59	4	4	1	69	234.323	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 118406
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 = 118406 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=118406&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": "118406"        

    });
</script>

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