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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52815826

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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)	0.85	3.3	-9.8	1	4	0	51	175.191	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	3.47	-31.25	2	4	1	52	176.199	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.85	3.46	-34.71	2	4	1	52	176.199	3	↓ MOL2 SDF SMILES Flexibase

52816054

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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)	1.41	4	-9.93	1	4	0	51	189.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.17	-34.9	2	4	1	52	190.226	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.17	-30.81	2	4	1	52	190.226	3	↓ MOL2 SDF SMILES Flexibase

52816056

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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)	1.41	3.99	-9.94	1	4	0	51	189.218	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.17	-30.83	2	4	1	52	190.226	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.41	4.16	-34.92	2	4	1	52	190.226	3	↓ MOL2 SDF SMILES Flexibase

52830992

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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	4.81	-10.16	1	4	0	51	203.245	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.99	-35.1	2	4	1	52	204.253	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.99	-30.87	2	4	1	52	204.253	3	↓ MOL2 SDF SMILES Flexibase

52830994

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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	4.82	-10.17	1	4	0	51	203.245	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.99	-30.87	2	4	1	52	204.253	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.99	-35.15	2	4	1	52	204.253	3	↓ MOL2 SDF SMILES Flexibase

49226045

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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)	1.47	5.34	-52.26	1	6	-1	91	246.246	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	5.5	-40.31	2	6	0	92	247.254	4	↓ MOL2 SDF SMILES Flexibase

49226049

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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)	1.47	5.34	-52.24	1	6	-1	91	246.246	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.47	5.51	-40.37	2	6	0	92	247.254	4	↓ MOL2 SDF SMILES Flexibase

42445865

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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	3.63	-9.06	1	5	0	62	233.271	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.07	3.74	-27.27	2	5	1	64	234.279	5	↓ MOL2 SDF SMILES Flexibase

42445879

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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)	2.31	7.4	-9.36	0	4	0	42	251.717	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.51	-30.42	1	4	1	43	252.725	5	↓ MOL2 SDF SMILES Flexibase

42445959

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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)	1.31	6.74	-53.56	0	6	-1	82	246.246	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	6.85	-39.39	1	6	0	84	247.254	5	↓ MOL2 SDF SMILES Flexibase

42446091

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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)	2.68	6.62	-8.46	0	4	0	42	237.69	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23628
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 = 23628 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23628&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": "23628"        

    });
</script>

ZINC 12

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