ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

56894756

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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)	3.08	7.52	-40.7	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.23	-4.57	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

56894758

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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)	3.08	7.49	-40.48	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	6.47	-4.09	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

56894766

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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)	3.65	7.9	-42.54	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.61	-3.02	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894768

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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)	3.65	7.9	-42.53	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.65	6.77	-2.61	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894777

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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)	3.62	7.89	-42.16	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.6	-3.3	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894779

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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)	3.62	7.89	-42.1	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.76	-2.67	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894782

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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)	3.60	7.84	-39.75	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.55	-3.72	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894783

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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)	3.60	7.86	-39.52	2	2	1	20	287.814	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.83	-3.3	1	2	0	15	286.806	3	↓ MOL2 SDF SMILES Flexibase

56894798

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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)	3.78	8.01	-42.67	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.72	-2.95	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894800

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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)	3.78	8.01	-42.67	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	6.88	-2.6	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894810

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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)	3.75	8	-42.32	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	6.71	-3.28	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894812

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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)	3.75	8	-42.31	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	6.87	-2.59	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894823

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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)	3.73	7.9	-39.65	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	6.61	-3.66	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894825

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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)	3.73	7.91	-39.44	2	2	1	20	332.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	6.9	-3.27	1	2	0	15	331.257	3	↓ MOL2 SDF SMILES Flexibase

56894840

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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)	3.42	8.06	-38.28	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.93	-2.71	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894841

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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)	3.42	8.06	-38.27	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	6.76	-3.08	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894852

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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)	3.39	8.05	-38.35	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.92	-2.73	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894855

Analogs

43909759
43909762
43909884

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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)	3.39	8.05	-38.36	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	6.75	-3.12	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894865

Analogs

39348492
39348493

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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)	3.37	7.93	-38.62	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.92	-2.88	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894866

Analogs

39348492
39348493

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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)	3.37	7.89	-38.47	2	2	1	20	267.396	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	6.59	-3.02	1	2	0	15	266.388	3	↓ MOL2 SDF SMILES Flexibase

56894873

Analogs

38275057
38275058
43910910
43910915
43911154

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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)	3.13	7.45	-43.53	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.16	-3.65	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

56894875

Analogs

38275057
38275058
43910910
43910915
43911154

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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)	3.13	7.45	-43.54	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.13	6.32	-3.15	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

56894877

Analogs

43911419
43911422

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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)	3.03	6.68	-40.99	2	3	1	29	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.56	-4.02	1	3	0	24	282.387	4	↓ MOL2 SDF SMILES Flexibase

56894878

Analogs

43911419
43911422

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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)	3.03	6.68	-40.98	2	3	1	29	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	5.38	-4.34	1	3	0	24	282.387	4	↓ MOL2 SDF SMILES Flexibase

56894892

Analogs

43911743
43911746

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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)	3.00	6.67	-40.45	2	3	1	29	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.55	-4.15	1	3	0	24	282.387	4	↓ MOL2 SDF SMILES Flexibase

56894893

Analogs

43911743
43911746

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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)	3.00	6.67	-40.4	2	3	1	29	283.395	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.37	-4.66	1	3	0	24	282.387	4	↓ MOL2 SDF SMILES Flexibase

56894956

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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)	3.11	7.45	-43.12	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.16	-3.94	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

56894958

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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)	3.11	7.45	-43.12	2	2	1	20	271.359	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.32	-3.26	1	2	0	15	270.351	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 170325
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 = 170325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=170325&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": "170325"        

    });
</script>

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