ZINC 12

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

11536078

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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)	-0.62	1.56	-6.73	2	4	0	70	202.213	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.62	1.7	-8.4	1	4	0	68	201.205	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	0.67	-34.55	4	4	1	75	203.221	3	↓ MOL2 SDF SMILES Flexibase

49545161

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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)	-0.02	3.75	-51.89	2	6	0	72	318.397	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.02	3.7	-60.49	2	6	0	72	318.397	8	↓ MOL2 SDF SMILES Flexibase

49545864

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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)	-0.07	3.83	-52.91	2	6	0	72	318.397	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.07	3.76	-61.05	2	6	0	72	318.397	8	↓ MOL2 SDF SMILES Flexibase

49547779

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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)	0.55	4.9	-50.11	2	5	0	63	322.816	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.55	4.82	-53.78	2	5	0	63	322.816	7	↓ MOL2 SDF SMILES Flexibase

49548330

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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)	0.06	4.53	-49.06	2	5	0	63	306.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	4.48	-54.73	2	5	0	63	306.361	7	↓ MOL2 SDF SMILES Flexibase

49548396

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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)	0.04	4.51	-50.59	2	5	0	63	306.361	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.04	4.44	-53.83	2	5	0	63	306.361	7	↓ MOL2 SDF SMILES Flexibase

49549149

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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)	0.57	4.98	-48.82	2	5	0	63	322.816	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	4.92	-54.71	2	5	0	63	322.816	7	↓ MOL2 SDF SMILES Flexibase

49550509

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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)	-0.43	3.66	-53.01	2	7	0	81	348.423	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.43	3.61	-61.8	2	7	0	81	348.423	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40631
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 = 40631 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40631&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": "40631"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results