ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69351567

Analogs

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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)	1.01	2.89	-56.47	0	5	-1	73	285.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	5.41	-15.08	1	5	0	66	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.83	5.45	-15.76	1	5	0	66	286.331	4	↓ MOL2 SDF SMILES Flexibase

69517350

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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)	1.20	2.64	-56.77	0	5	-1	73	305.741	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.13	-13.47	1	5	0	66	306.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.01	5.2	-16.27	1	5	0	66	306.749	4	↓ MOL2 SDF SMILES Flexibase

69517757

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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)	0.96	2.71	-56.16	0	5	-1	73	285.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.18	-14.37	1	5	0	66	286.331	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.78	5.26	-15.49	1	5	0	66	286.331	4	↓ MOL2 SDF SMILES Flexibase

69518960

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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	2.28	-56.01	0	5	-1	73	289.286	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.77	-16.01	1	5	0	66	290.294	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	4.84	-16.45	1	5	0	66	290.294	4	↓ MOL2 SDF SMILES Flexibase

69872552

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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)	1.24	2.7	-54.37	0	5	-1	73	305.741	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.3	-16.31	1	5	0	66	306.749	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	5.25	-15.46	1	5	0	66	306.749	4	↓ MOL2 SDF SMILES Flexibase

69901244

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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)	0.21	1.37	-58.6	0	7	-1	91	331.348	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	3.97	-20.25	1	7	0	85	332.356	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.03	3.9	-19.01	1	7	0	85	332.356	6	↓ MOL2 SDF SMILES Flexibase

69925334

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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)	1.44	3.16	-55.41	0	5	-1	73	339.293	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.77	-16.4	1	5	0	66	340.301	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.69	-16.09	1	5	0	66	340.301	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 333536
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 = 333536 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333536&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": "333536"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results