ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

53377068

Analogs

52294659
52294662
52294665
52294667

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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)	2.73	7.97	-110.96	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.79	-31.79	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.7	-35.14	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53377071

Analogs

52294659
52294662
52294665
52294667

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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)	2.73	8.08	-110.54	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	6.9	-31.84	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.8	-34.82	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53382047

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)	3.10	8.31	-110.44	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.15	-30.85	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.32	-36.22	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53382050

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)	3.10	8.42	-110.02	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.23	-30.59	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	6.43	-35.86	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

53491838

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)	3.06	8.52	-111.41	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.34	-29.44	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.73	-33.73	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53491839

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)	3.06	8.66	-111.07	3	2	2	21	226.408	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.47	-27.85	2	2	1	16	225.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	6.79	-33.58	2	2	1	20	225.4	6	↓ MOL2 SDF SMILES Flexibase

53494055

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)	2.73	8.26	-113.08	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.05	-30.86	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.41	-32.98	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53494057

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)	2.73	8.33	-113.67	3	2	2	21	212.381	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.73	7.23	-29.21	2	2	1	16	211.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.37	-33.52	2	2	1	20	211.373	6	↓ MOL2 SDF SMILES Flexibase

53495754

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)	3.61	9.66	-113.43	3	2	2	21	240.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	8.47	-29.86	2	2	1	16	239.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.75	-33.41	2	2	1	20	239.427	8	↓ MOL2 SDF SMILES Flexibase

53495755

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)	3.61	9.68	-113.09	3	2	2	21	240.435	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	9.6	-28.58	2	2	1	16	239.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.83	-33.99	2	2	1	20	239.427	8	↓ MOL2 SDF SMILES Flexibase

53496947

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)	3.04	6.38	-31.64	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.17	-1.05	1	3	0	24	268.445	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.14	-104.96	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53496948

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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)	3.04	6.66	-35.54	2	3	1	29	269.453	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	5.01	-0.8	1	3	0	24	268.445	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.34	-113.32	3	3	2	30	270.461	9	↓ MOL2 SDF SMILES Flexibase

53497969

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)	3.40	9.05	-111.32	3	2	2	21	240.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.83	-28.26	2	2	1	16	239.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.58	-33.34	2	2	1	20	239.427	7	↓ MOL2 SDF SMILES Flexibase

53497970

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)	3.40	9.27	-109.24	3	2	2	21	240.435	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	8.18	-27.13	2	2	1	16	239.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	7.53	-33.28	2	2	1	20	239.427	7	↓ MOL2 SDF SMILES Flexibase

68948768

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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)	3.10	8.94	-111.99	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	7.71	-29.23	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.22	-33.54	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

68948770

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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)	3.10	8.94	-110.71	3	2	2	21	226.408	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	8.88	-28.12	2	2	1	16	225.4	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	7.11	-33.59	2	2	1	20	225.4	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53849
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 = 53849 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=53849&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": "53849"        

    });
</script>

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Parameters Provided:

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SQL Query Was

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Embed Link to Results