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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

61403048

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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)	1.52	4.2	-10.19	0	4	0	48	221.647	2	↓ MOL2 SDF SMILES Flexibase

61403078

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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)	1.46	4.24	-10.66	0	4	0	48	221.647	2	↓ MOL2 SDF SMILES Flexibase

61404807

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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)	0.32	2.99	-35.12	3	5	1	75	203.225	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.32	2.52	-11.27	2	5	0	74	202.217	2	↓ MOL2 SDF SMILES Flexibase

61404859

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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)	0.70	3.9	-30.17	2	5	1	61	217.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.43	-13.06	1	5	0	60	216.244	3	↓ MOL2 SDF SMILES Flexibase

61404862

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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	4.7	-29.78	2	5	1	61	231.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	4.23	-12.6	1	5	0	60	230.271	4	↓ MOL2 SDF SMILES Flexibase

61404867

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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)	1.57	5.47	-29.93	2	5	1	61	245.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.99	-12.3	1	5	0	60	244.298	5	↓ MOL2 SDF SMILES Flexibase

61404892

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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)	1.52	6.04	-33.1	2	5	1	61	245.306	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	5.68	-11.16	1	5	0	60	244.298	5	↓ MOL2 SDF SMILES Flexibase

61404897

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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)	1.02	5.28	-33.07	2	5	1	61	231.279	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.02	4.91	-11.36	1	5	0	60	230.271	4	↓ MOL2 SDF SMILES Flexibase

61404899

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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)	0.64	4.47	-33.46	2	5	1	61	217.252	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.64	4.09	-11.62	1	5	0	60	216.244	3	↓ MOL2 SDF SMILES Flexibase

61404903

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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)	0.27	3.36	-35.09	3	5	1	75	203.225	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	2.88	-11.31	2	5	0	74	202.217	2	↓ MOL2 SDF SMILES Flexibase

61404921

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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	-12.03	3	6	0	86	217.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	3.2	-33.09	4	6	1	87	218.24	3	↓ MOL2 SDF SMILES Flexibase

61404936

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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	2.42	-12.13	3	6	0	86	217.232	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.08	2.9	-33.28	4	6	1	87	218.24	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 213925
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 = 213925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=213925&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": "213925"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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