ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52926169

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)	3.21	8.84	-8.96	1	4	0	58	268.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.21	10.05	-59.33	2	4	1	62	269.324	4	↓ MOL2 SDF SMILES Flexibase

36967865

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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)	4.59	10.99	-41.24	2	1	1	17	266.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	10.27	-2.22	1	1	0	12	265.4	4	↓ MOL2 SDF SMILES Flexibase

36967867

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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)	4.59	10.99	-41.29	2	1	1	17	266.408	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.59	10.03	-3.07	1	1	0	12	265.4	4	↓ MOL2 SDF SMILES Flexibase

36968319

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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)	4.75	10.32	-3.16	1	1	0	12	283.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	11.06	-46.89	2	1	1	17	284.398	4	↓ MOL2 SDF SMILES Flexibase

36968321

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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)	4.75	10.35	-3.68	1	1	0	12	283.39	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	11.03	-47.11	2	1	1	17	284.398	4	↓ MOL2 SDF SMILES Flexibase

36975579

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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)	5.26	10.77	-2.6	1	1	0	12	299.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	11.51	-45.89	2	1	1	17	300.853	4	↓ MOL2 SDF SMILES Flexibase

36975581

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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)	5.26	10.8	-2.98	1	1	0	12	299.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	11.49	-46.16	2	1	1	17	300.853	4	↓ MOL2 SDF SMILES Flexibase

37067484

Analogs

37776861
37776862
37776863
37776864

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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)	3.50	9.99	-43.24	2	2	1	26	282.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.09	-4.26	1	2	0	21	281.399	5	↓ MOL2 SDF SMILES Flexibase

37067486

Analogs

37776861
37776862
37776863
37776864

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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)	3.50	9.99	-43.28	2	2	1	26	282.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	9.16	-4.49	1	2	0	21	281.399	5	↓ MOL2 SDF SMILES Flexibase

37074677

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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)	3.99	8.23	-6.04	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.24	-51.23	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

37074678

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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)	3.99	8.34	-7.13	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.3	-51.33	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

37090019

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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)	3.99	8.34	-4.5	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.2	-41.97	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

37090020

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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)	3.99	8.55	-4.85	1	2	0	21	285.362	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.99	9.42	-42.3	2	2	1	26	286.37	4	↓ MOL2 SDF SMILES Flexibase

37103526

Analogs

28012155
28012160

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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)	4.66	10.31	-3.52	1	1	0	12	265.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.2	-42.47	2	1	1	17	266.408	3	↓ MOL2 SDF SMILES Flexibase

37103527

Analogs

28012155
28012160

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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)	4.66	10.02	-3.07	1	1	0	12	265.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	10.86	-42.21	2	1	1	17	266.408	3	↓ MOL2 SDF SMILES Flexibase

37106024

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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)	4.63	8.82	-4.8	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	9.84	-49.14	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

37106025

Analogs

19637249

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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)	4.63	8.94	-5.73	1	2	0	21	346.268	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	9.9	-49.23	2	2	1	26	347.276	4	↓ MOL2 SDF SMILES Flexibase

37107968

Analogs

23283089

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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)	4.27	10.1	-44.59	2	2	1	26	282.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.1	-4.66	1	2	0	21	281.399	5	↓ MOL2 SDF SMILES Flexibase

37107969

Analogs

23283089

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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)	4.27	10.17	-44.76	2	2	1	26	282.407	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.19	-3.97	1	2	0	21	281.399	5	↓ MOL2 SDF SMILES Flexibase

62999857

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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)	2.83	5.78	-4.69	2	2	0	32	253.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.75	-41.04	3	2	1	37	254.353	4	↓ MOL2 SDF SMILES Flexibase

62999858

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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)	2.83	5.79	-4.53	2	2	0	32	253.345	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	6.84	-40.92	3	2	1	37	254.353	4	↓ MOL2 SDF SMILES Flexibase

65528243

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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)	3.07	8.46	-39.39	2	3	1	34	284.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	6.2	-6.1	1	3	0	33	283.371	4	↓ MOL2 SDF SMILES Flexibase

37116225

Analogs

23066315
28012155

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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	6.89	-38.85	3	2	1	31	253.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	6.56	-3.26	2	2	0	29	252.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	8.89	-127.4	4	2	2	32	254.377	3	↓ MOL2 SDF SMILES Flexibase

37116226

Analogs

23066315
28012155

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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	5.6	-45.79	3	2	1	31	253.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.84	5.31	-3.4	2	2	0	29	252.361	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.84	8.24	-127.61	4	2	2	32	254.377	3	↓ MOL2 SDF SMILES Flexibase

37719000

Analogs

37776993
37776994

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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)	3.68	8.73	-3.25	1	1	0	12	237.346	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.68	9.91	-43.42	2	1	1	17	238.354	3	↓ MOL2 SDF SMILES Flexibase

49525112

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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)	4.65	9.6	-2.81	1	1	0	12	316.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.57	-46.87	2	1	1	17	317.25	3	↓ MOL2 SDF SMILES Flexibase

49525114

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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)	4.65	9.5	-3.48	1	1	0	12	316.242	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.65	10.5	-46.72	2	1	1	17	317.25	3	↓ MOL2 SDF SMILES Flexibase

41847770

Analogs

4992595

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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)	0.86	11	-27.47	1	3	0	45	281.355	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	8.91	-47.94	0	3	-1	43	280.347	4	↓ MOL2 SDF SMILES Flexibase

49577424

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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)	3.54	8.23	-6.32	1	1	0	12	259.299	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	9.45	-56.19	2	1	1	17	260.307	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36297
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 = 36297 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36297&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": "36297"        

    });
</script>

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