ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36870912

Analogs

36873798
36874289
36876270
36876700
36876802

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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)	-0.26	1.11	-51.65	4	4	1	69	175.215	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.26	0.77	-9.89	3	4	0	68	174.207	2	↓ MOL2 SDF SMILES Flexibase

36872164

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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)	-1.58	1.87	-55.06	4	4	1	69	189.242	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	1.63	-8.35	3	4	0	68	188.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	1.55	-8.45	3	4	0	68	188.234	2	↓ MOL2 SDF SMILES Flexibase

36872165

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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)	-1.58	1.6	-48.03	4	4	1	69	189.242	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	1.34	-8.33	3	4	0	68	188.234	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	1.28	-10.1	3	4	0	68	188.234	2	↓ MOL2 SDF SMILES Flexibase

36872404

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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	2.7	-54.03	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.07	2.39	-7.83	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

36872405

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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	2.42	-46.81	4	4	1	69	203.269	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.07	2.18	-7.42	3	4	0	68	202.261	3	↓ MOL2 SDF SMILES Flexibase

36873798

Analogs

36870912

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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)	-0.51	3.46	-55.35	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	3.21	-8.02	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

36873800

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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)	-0.51	3.18	-48.1	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.51	2.92	-8.13	3	4	0	68	216.288	4	↓ MOL2 SDF SMILES Flexibase

36874289

Analogs

36870912

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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)	-0.19	2.6	-50.48	4	4	1	69	203.269	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.19	3.06	-99.9	5	4	2	70	204.277	4	↓ MOL2 SDF SMILES Flexibase

36876270

Analogs

36870912

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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)	-0.46	1.83	-52.22	4	4	1	69	189.242	3	↓ MOL2 SDF SMILES Flexibase

36876700

Analogs

36870912

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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)	0.59	4.17	-49.13	4	4	1	69	231.323	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	4.63	-87.89	5	4	2	70	232.331	6	↓ MOL2 SDF SMILES Flexibase

36876802

Analogs

36870912

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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)	-0.30	3.99	-55.64	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	3.72	-7.96	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36876803

Analogs

36870912

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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)	-0.30	3.68	-47.84	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	3.41	-7.9	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36876972

Analogs

36870912

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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)	-0.83	3.76	-54.33	4	4	1	69	217.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.83	3.49	-7.37	3	4	0	68	216.288	3	↓ MOL2 SDF SMILES Flexibase

36876973

Analogs

36870912

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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)	-0.83	3.55	-46.68	4	4	1	69	217.296	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.83	3.27	-7.51	3	4	0	68	216.288	3	↓ MOL2 SDF SMILES Flexibase

36877226

Analogs

44651831
36870912

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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)	0.12	2.98	-45.79	3	4	1	58	189.242	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	1.6	-7.96	2	4	0	54	188.234	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	1.55	-8.35	2	4	0	54	188.234	3	↓ MOL2 SDF SMILES Flexibase

36877459

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)	-0.33	3.68	-55.13	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	3.37	-7.72	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36877461

Analogs

36870912

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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)	-0.33	4.39	-55.37	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	4.07	-7.07	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36877463

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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)	-0.33	3.31	-48.32	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	3.1	-7.18	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36877464

Analogs

36870912

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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)	-0.33	4.19	-47.81	4	4	1	69	231.323	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.33	3.93	-6.68	3	4	0	68	230.315	4	↓ MOL2 SDF SMILES Flexibase

36878125

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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	0.26	-76.57	4	6	1	103	281.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.28	-0.06	-21.17	3	6	0	102	280.353	5	↓ MOL2 SDF SMILES Flexibase

36878126

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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	-0.03	-69.61	4	6	1	103	281.361	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.28	-0.26	-19.75	3	6	0	102	280.353	5	↓ MOL2 SDF SMILES Flexibase

36878220

Analogs

36870912

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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)	1.09	4.95	-48.98	4	4	1	69	245.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	5.41	-84.72	5	4	2	70	246.358	7	↓ MOL2 SDF SMILES Flexibase

69734717

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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)	0.08	3.39	-50.3	4	4	1	69	217.296	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.08	3.84	-93.02	5	4	2	70	218.304	5	↓ MOL2 SDF SMILES Flexibase

69841062

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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)	0.22	3.33	-54.03	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	3.79	-104.99	5	4	2	70	218.304	4	↓ MOL2 SDF SMILES Flexibase

69841064

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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)	0.22	3.33	-50.66	4	4	1	69	217.296	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	3.79	-105	5	4	2	70	218.304	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26495
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 = 26495 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26495&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": "26495"        

    });
</script>

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