ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52853556

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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)	2.50	7.96	-12.59	2	4	0	53	267.332	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	8.45	-35.58	3	4	1	54	268.34	5	↓ MOL2 SDF SMILES Flexibase

52853558

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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)	2.59	7.77	-12.92	2	4	0	53	281.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.59	8.21	-30.75	3	4	1	54	282.367	5	↓ MOL2 SDF SMILES Flexibase

36117022

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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)	0.73	13.17	-101.41	4	6	2	69	453.414	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	11.01	-35.63	3	6	1	68	452.406	10	↓ MOL2 SDF SMILES Flexibase

36127283

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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	11.38	-100.05	4	7	2	78	414.55	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	9.29	-34.87	3	7	1	77	413.542	11	↓ MOL2 SDF SMILES Flexibase

36127284

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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)	-0.49	11.46	-99.94	4	7	2	78	414.55	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.49	9.37	-34.79	3	7	1	77	413.542	11	↓ MOL2 SDF SMILES Flexibase

20890313

Analogs

40183995
40184004
40184009
40184020
40184022

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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)	2.78	9.42	-22.74	0	6	0	57	367.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.78	9.83	-35.23	1	6	1	58	368.457	8	↓ MOL2 SDF SMILES Flexibase

12401761

Analogs

39907714
39907799
40239261

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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)	5.27	0.89	-11.06	0	3	0	27	328.843	6	↓ MOL2 SDF SMILES Flexibase

36866441

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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)	4.54	10.31	-14.44	1	4	0	47	338.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	10.79	-37.64	2	4	1	49	339.459	5	↓ MOL2 SDF SMILES Flexibase

36866442

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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)	4.54	10.38	-14.26	1	4	0	47	338.451	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	10.86	-38.03	2	4	1	49	339.459	5	↓ MOL2 SDF SMILES Flexibase

13281904

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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)	4.08	10.67	-13.09	0	3	0	27	286.762	5	↓ MOL2 SDF SMILES Flexibase

13281909

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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)	3.57	10.19	-14.53	0	3	0	27	270.307	5	↓ MOL2 SDF SMILES Flexibase

13281912

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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)	4.32	11.11	-13.37	0	3	0	27	320.314	6	↓ MOL2 SDF SMILES Flexibase

13281913

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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)	4.53	11.21	-11.19	0	3	0	27	378.213	5	↓ MOL2 SDF SMILES Flexibase

23043491

Analogs

25511653
25511655

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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)	3.94	8.4	-15.96	1	5	0	64	392.377	8	↓ MOL2 SDF SMILES Flexibase

23043493

Analogs

25511653
25511655

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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)	3.94	8.42	-15.95	1	5	0	64	392.377	8	↓ MOL2 SDF SMILES Flexibase

24988603

Analogs

25045149
25045155

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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)	2.90	5.72	-23.72	1	6	0	81	388.489	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	6.11	-43.89	2	6	1	83	389.497	8	↓ MOL2 SDF SMILES Flexibase

24988606

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25045149
25045155

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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)	2.90	5.81	-22.36	1	6	0	81	388.489	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	6.2	-43.44	2	6	1	83	389.497	8	↓ MOL2 SDF SMILES Flexibase

13425421

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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)	4.73	9.26	-16.17	1	4	0	47	358.869	6	↓ MOL2 SDF SMILES Flexibase

13425422

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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)	4.73	9.24	-16.16	1	4	0	47	358.869	6	↓ MOL2 SDF SMILES Flexibase

24991332

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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)	2.36	5.39	-19.26	3	6	0	90	404.264	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.78	-36.32	4	6	1	92	405.272	7	↓ MOL2 SDF SMILES Flexibase

24991335

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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)	2.36	5.39	-19.28	3	6	0	90	404.264	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	5.79	-36.33	4	6	1	92	405.272	7	↓ MOL2 SDF SMILES Flexibase

24991338

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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)	2.23	5.28	-19.35	3	6	0	90	359.813	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.68	-36.34	4	6	1	92	360.821	7	↓ MOL2 SDF SMILES Flexibase

24991341

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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)	2.23	5.29	-19.31	3	6	0	90	359.813	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	5.69	-36.3	4	6	1	92	360.821	7	↓ MOL2 SDF SMILES Flexibase

24991344

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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)	2.38	6.46	-22.88	3	6	0	90	353.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	6.86	-43.23	4	6	1	92	354.43	7	↓ MOL2 SDF SMILES Flexibase

24991348

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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)	2.38	4.78	-21.67	3	6	0	90	353.422	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	5.17	-41.65	4	6	1	92	354.43	7	↓ MOL2 SDF SMILES Flexibase

59001985

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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)	3.66	6.94	-16.13	2	5	0	68	368.477	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.24	-35.47	3	5	1	69	369.485	8	↓ MOL2 SDF SMILES Flexibase

59001988

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)	3.66	7.15	-16.27	2	5	0	68	368.477	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	7.36	-34.57	3	5	1	69	369.485	8	↓ MOL2 SDF SMILES Flexibase

1132377

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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	10.73	-19.91	0	6	0	63	354.406	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	11.17	-40.18	1	6	1	64	355.414	8	↓ MOL2 SDF SMILES Flexibase

1132380

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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	10.16	-19.49	0	6	0	63	354.406	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	10.6	-35.03	1	6	1	64	355.414	8	↓ MOL2 SDF SMILES Flexibase

65511066

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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	6.28	-16.62	2	5	0	68	354.45	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.28	6.58	-36.43	3	5	1	69	355.458	8	↓ MOL2 SDF SMILES Flexibase

65511072

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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)	2.88	5.53	-16.99	2	5	0	68	340.423	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	5.82	-36.78	3	5	1	69	341.431	8	↓ MOL2 SDF SMILES Flexibase

67996015

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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)	3.40	8.03	-17.4	1	4	0	47	336.313	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	8.51	-42.42	2	4	1	49	337.321	6	↓ MOL2 SDF SMILES Flexibase

67996623

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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)	3.64	8.16	-17.87	1	4	0	47	372.293	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.64	8.64	-51.35	2	4	1	49	373.301	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26916
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 = 26916 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26916&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": "26916"        

    });
</script>

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