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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69135420

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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)	0.59	2.75	-42.99	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.93	-123.14	3	4	2	55	262.419	5	↓ MOL2 SDF SMILES Flexibase

69135421

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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)	0.59	2.75	-43.96	2	4	1	51	261.411	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.59	3.94	-123.19	3	4	2	55	262.419	5	↓ MOL2 SDF SMILES Flexibase

69137849

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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	4.57	-126.07	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.58	-52.36	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.51	-42.77	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase

69137852

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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	4.6	-127.97	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.43	-43.67	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.52	-52.19	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase

69137854

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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	4.62	-121.69	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.57	-44.09	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.44	-55.25	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase

69137856

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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	4.6	-125.56	3	4	2	55	276.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.52	-52.45	2	4	1	54	275.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	3.44	-42.33	2	4	1	51	275.438	5	↓ MOL2 SDF SMILES Flexibase

69144322

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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	1.06	-124.22	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.13	-44.31	3	5	1	71	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-1.47	-56.17	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase

69144323

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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	0.78	-123.29	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.47	-44.24	3	5	1	71	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-1.74	-56.19	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase

69144324

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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	1.05	-123.92	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.12	-45.09	3	5	1	71	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-1.48	-56.3	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase

69144325

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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	0.78	-123.58	4	5	2	75	278.418	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.32	-0.47	-45.35	3	5	1	71	277.41	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.32	-1.73	-56.32	3	5	1	74	277.41	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 286394
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 = 286394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=286394&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": "286394"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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