ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

26143319

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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)	3.47	7.14	-12.33	5	7	0	119	360.468	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.67	6.16	-63.79	4	7	-1	123	359.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	5.96	-41.01	6	7	1	122	361.476	4	↓ MOL2 SDF SMILES Flexibase

26143536

Analogs

26146950
26153957
26159770

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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)	3.37	6.88	-14.98	5	7	0	119	346.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.86	-63.27	4	7	-1	123	345.433	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	5.68	-39.56	6	7	1	122	347.449	4	↓ MOL2 SDF SMILES Flexibase

26143597

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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)	3.22	6.02	-13.25	5	7	0	119	370.822	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	4.54	-40.82	6	7	1	122	371.83	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	4.38	-43.8	4	7	-1	123	369.814	4	↓ MOL2 SDF SMILES Flexibase

26143922

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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)	2.88	6.12	-12.12	5	7	0	119	364.481	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.09	4.2	-51.64	4	7	-1	123	363.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.95	4.77	-40.72	6	7	1	122	365.489	4	↓ MOL2 SDF SMILES Flexibase

26144589

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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)	2.98	5.41	-14.5	5	8	0	129	380.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.18	3.48	-56.09	4	8	-1	132	379.422	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	4.27	-42.61	6	8	1	131	381.438	5	↓ MOL2 SDF SMILES Flexibase

26145092

Analogs

34464035

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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)	2.39	6.07	-16.53	5	10	0	165	363.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	3.9	-63.62	5	10	0	171	363.384	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	4.16	-53.58	4	10	-1	169	362.376	5	↓ MOL2 SDF SMILES Flexibase

26145492

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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)	1.27	2.25	-18.5	7	9	0	162	361.412	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.48	0.13	-52.91	6	9	-1	166	360.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.34	1.03	-45.57	8	9	1	165	362.42	4	↓ MOL2 SDF SMILES Flexibase

26145597

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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)	3.28	6.66	-15.72	5	7	0	119	346.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.71	-61.67	4	7	-1	123	345.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	5.19	-41.26	6	7	1	122	347.449	3	↓ MOL2 SDF SMILES Flexibase

26146040

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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)	3.95	6.79	-12.68	5	7	0	119	420.829	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	5.59	-40.71	6	7	1	122	421.837	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	5.5	-47.94	4	7	-1	123	419.821	5	↓ MOL2 SDF SMILES Flexibase

26146950

Analogs

26153957
26159770
26143536

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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)	3.96	7.38	-14.62	5	7	0	119	360.468	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.17	6.39	-62.96	4	7	-1	123	359.46	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.03	6.18	-39.27	6	7	1	122	361.476	4	↓ MOL2 SDF SMILES Flexibase

26148170

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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)	3.28	6.49	-12.2	5	7	0	119	346.441	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.48	5.81	-61.03	4	7	-1	123	345.433	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	5.35	-41.33	6	7	1	122	347.449	3	↓ MOL2 SDF SMILES Flexibase

62660002

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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)	2.49	5.23	-12.45	1	7	0	101	306.328	3	↓ MOL2 SDF SMILES Flexibase

62660034

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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)	2.88	4.72	-15.03	1	4	0	55	315.301	2	↓ MOL2 SDF SMILES Flexibase

62660138

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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)	3.36	5.55	-12.23	1	4	0	55	289.385	2	↓ MOL2 SDF SMILES Flexibase

65562759

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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)	2.25	3.26	-15.66	1	6	0	73	335.41	5	↓ MOL2 SDF SMILES Flexibase

49303050

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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)	2.27	5.25	-14.48	1	4	0	55	275.358	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.34	3.42	-59.79	0	4	-1	61	274.35	2	↓ MOL2 SDF SMILES Flexibase

49303335

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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	6.28	-12.08	1	4	0	55	303.412	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.46	-55.94	0	4	-1	61	302.404	2	↓ MOL2 SDF SMILES Flexibase

49303430

Analogs

39976388
39976894
39979189

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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)	2.51	7.47	-15.95	0	4	0	46	289.385	2	↓ MOL2 SDF SMILES Flexibase

49341051

Analogs

34464032

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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)	2.69	5.9	-14.02	1	4	0	55	289.385	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.07	-59.71	0	4	-1	61	288.377	2	↓ MOL2 SDF SMILES Flexibase

49341063

Analogs

34464032

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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)	3.16	6.67	-13.55	1	4	0	55	303.412	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.23	4.84	-59.17	0	4	-1	61	302.404	3	↓ MOL2 SDF SMILES Flexibase

49341068

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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)	2.30	4.54	-13.62	1	5	0	64	305.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	2.71	-57.65	0	5	-1	70	304.376	3	↓ MOL2 SDF SMILES Flexibase

49341075

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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	6.28	-11.65	1	4	0	55	303.412	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.14	4.46	-55.63	0	4	-1	61	302.404	2	↓ MOL2 SDF SMILES Flexibase

49341078

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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)	2.67	5.63	-11.95	1	4	0	55	289.385	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	3.81	-55.25	0	4	-1	61	288.377	2	↓ MOL2 SDF SMILES Flexibase

49341083

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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)	2.28	4.2	-14.77	1	5	0	64	305.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.35	2.38	-58.75	0	5	-1	70	304.376	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 148563
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 = 148563 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=148563&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": "148563"        

    });
</script>

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