ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54788242

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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)	-0.38	2.64	-43.73	3	5	1	71	196.259	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.38	1.28	-10.36	2	5	0	66	195.251	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.38	2.48	-38.66	2	5	0	69	195.251	4	↓ MOL2 SDF SMILES Flexibase

62838990

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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)	1.06	5.22	-43.22	3	5	1	71	252.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	3.86	-10.35	2	5	0	66	251.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.06	5.07	-37.85	2	5	0	69	251.359	5	↓ MOL2 SDF SMILES Flexibase

37919008

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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)	-0.66	3.36	-43.65	3	5	1	71	210.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.66	2.01	-10.74	2	5	0	66	209.278	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.66	3.21	-38.43	2	5	0	69	209.278	4	↓ MOL2 SDF SMILES Flexibase

37919696

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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)	0.03	2.72	-38.74	3	7	1	84	269.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	1.43	-12.64	2	7	0	79	268.346	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.03	2.64	-35.23	2	7	0	82	268.346	6	↓ MOL2 SDF SMILES Flexibase

37919744

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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)	0.60	6.27	-41.84	3	6	1	74	267.382	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.60	4.91	-11.59	2	6	0	70	266.374	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.60	6.11	-37.4	2	6	0	73	266.374	7	↓ MOL2 SDF SMILES Flexibase

37919891

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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)	0.41	3.64	-41.13	3	5	1	71	224.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.44	-10.74	2	5	0	66	223.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	3.48	-34.96	2	5	0	69	223.305	4	↓ MOL2 SDF SMILES Flexibase

37919892

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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)	0.41	3.65	-41.06	3	5	1	71	224.313	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.41	2.43	-10.14	2	5	0	66	223.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.41	3.49	-34.98	2	5	0	69	223.305	4	↓ MOL2 SDF SMILES Flexibase

37919896

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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)	1.84	6.23	-40.52	3	5	1	71	280.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.03	-10.78	2	5	0	66	279.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.08	-33.97	2	5	0	69	279.413	5	↓ MOL2 SDF SMILES Flexibase

37919897

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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)	1.84	6.24	-40.4	3	5	1	71	280.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.03	-10.17	2	5	0	66	279.413	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.09	-34	2	5	0	69	279.413	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 154333
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 = 154333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=154333&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": "154333"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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