ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52812826

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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)	0.78	3.29	-33.87	1	9	-1	124	248.226	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	3.29	-8.05	2	9	0	125	249.234	4	↓ MOL2 SDF SMILES Flexibase

52812827

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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)	0.78	3.29	-33.79	1	9	-1	124	248.226	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.78	3.29	-8.04	2	9	0	125	249.234	4	↓ MOL2 SDF SMILES Flexibase

52812829

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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	2.58	-33.36	1	9	-1	124	234.199	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.22	2.58	-8.94	2	9	0	125	235.207	4	↓ MOL2 SDF SMILES Flexibase

52813398

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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	0.83	-38.44	4	7	0	105	219.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	0.48	-39.11	3	7	-1	104	218.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	0.83	-29.73	5	7	1	107	220.26	3	↓ MOL2 SDF SMILES Flexibase

52813399

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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	0.83	-38.4	4	7	0	105	219.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.30	0.48	-39.08	3	7	-1	104	218.244	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.30	0.83	-29.74	5	7	1	107	220.26	3	↓ MOL2 SDF SMILES Flexibase

52813400

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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	0.11	-38.33	4	7	0	105	205.225	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.26	-0.24	-38.79	3	7	-1	104	204.217	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.26	0.11	-30.92	5	7	1	107	206.233	3	↓ MOL2 SDF SMILES Flexibase

54700873

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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)	0.39	1.92	-39.2	1	6	-1	78	207.192	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	1.92	-7.13	2	6	0	79	208.2	3	↓ MOL2 SDF SMILES Flexibase

54700874

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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)	0.39	1.92	-39.2	1	6	-1	78	207.192	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.39	1.92	-7.13	2	6	0	79	208.2	3	↓ MOL2 SDF SMILES Flexibase

54700875

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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)	-0.17	1.22	-38.76	1	6	-1	78	193.165	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.17	1.22	-7.42	2	6	0	79	194.173	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22553
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 = 22553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22553&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": "22553"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results