ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52812601

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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)	1.55	6.81	-46.18	2	6	1	75	237.283	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	4.18	-6.59	1	6	0	74	236.275	3	↓ MOL2 SDF SMILES Flexibase

52812602

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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)	1.55	6.81	-46.35	2	6	1	75	237.283	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	4.18	-6.87	1	6	0	74	236.275	3	↓ MOL2 SDF SMILES Flexibase

52812984

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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)	1.01	3.98	-47.68	3	7	1	97	253.282	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.52	-5.84	2	7	0	92	252.274	4	↓ MOL2 SDF SMILES Flexibase

52812985

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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)	1.01	3.56	-50.51	3	7	1	97	253.282	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	2.11	-7.12	2	7	0	92	252.274	4	↓ MOL2 SDF SMILES Flexibase

52813061

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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)	1.30	4.62	-51.19	3	6	1	87	223.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	3.16	-6.99	2	6	0	83	222.248	3	↓ MOL2 SDF SMILES Flexibase

52813062

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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)	1.30	4.62	-51.24	3	6	1	87	223.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	3.16	-6.78	2	6	0	83	222.248	3	↓ MOL2 SDF SMILES Flexibase

52813088

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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)	1.07	3.99	-36.66	4	4	1	55	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.36	-5.05	3	4	0	54	206.293	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.33	-84.08	5	4	2	57	208.309	2	↓ MOL2 SDF SMILES Flexibase

52813089

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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)	1.07	4	-36.69	4	4	1	55	207.301	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	1.36	-5.11	3	4	0	54	206.293	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.34	-84.23	5	4	2	57	208.309	2	↓ MOL2 SDF SMILES Flexibase

54700752

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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)	1.16	5.42	-35.92	2	3	1	29	196.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	2.75	-4.33	1	3	0	28	195.241	2	↓ MOL2 SDF SMILES Flexibase

54700753

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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)	1.16	5.39	-36.17	2	3	1	29	196.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	2.87	-4.39	1	3	0	28	195.241	2	↓ MOL2 SDF SMILES Flexibase

54700992

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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	2.26	-41.1	3	4	1	51	212.248	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	0.79	-5.6	2	4	0	46	211.24	3	↓ MOL2 SDF SMILES Flexibase

54700993

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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	2.63	-40.96	3	4	1	51	212.248	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	1.17	-5.56	2	4	0	46	211.24	3	↓ MOL2 SDF SMILES Flexibase

54701044

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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)	0.92	3.26	-40.64	3	3	1	42	182.222	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.81	-4.34	2	3	0	37	181.214	2	↓ MOL2 SDF SMILES Flexibase

54701045

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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)	0.92	3.25	-40.6	3	3	1	42	182.222	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	1.81	-4.61	2	3	0	37	181.214	2	↓ MOL2 SDF SMILES Flexibase

49281809

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44689140
44689142

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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)	1.85	6.88	-46.3	2	6	1	75	251.31	4	↓ MOL2 SDF SMILES Flexibase

49281811

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44689140
44689142

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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)	1.85	6.87	-46.26	2	6	1	75	251.31	4	↓ MOL2 SDF SMILES Flexibase

49281865

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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	7.46	-38.11	2	6	1	75	251.31	4	↓ MOL2 SDF SMILES Flexibase

49281866

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44689539
44689542

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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	7.48	-37.94	2	6	1	75	251.31	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22480
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 = 22480 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22480&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": "22480"        

    });
</script>

ZINC 12

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SQL Query Was

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