ZINC 12

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)	2.81	8.67	-33.01	1	4	-1	57	321.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.76	-10.48	2	4	0	50	322.405	7	↓ MOL2 SDF SMILES Flexibase

35016774

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35016771

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Popular Name: 3-phenylpropyl 3-phenylpropyl

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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)	2.81	8.67	-33.01	1	4	-1	57	321.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	9.76	-10.46	2	4	0	50	322.405	7	↓ MOL2 SDF SMILES Flexibase

35016815

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35016817

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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)	2.87	7.97	-34.39	1	5	-1	66	351.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.06	-12.29	2	5	0	60	352.431	8	↓ MOL2 SDF SMILES Flexibase

35016817

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35016815

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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)	2.87	7.97	-34.35	1	5	-1	66	351.423	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	9.06	-12.28	2	5	0	60	352.431	8	↓ MOL2 SDF SMILES Flexibase

35016867

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35016869

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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)	2.97	8.74	-33.46	1	4	-1	57	339.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.83	-12.04	2	4	0	50	340.395	7	↓ MOL2 SDF SMILES Flexibase

35016869

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35016867

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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)	2.97	8.74	-33.47	1	4	-1	57	339.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	9.83	-12.06	2	4	0	50	340.395	7	↓ MOL2 SDF SMILES Flexibase

35016878

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35016880

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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)	2.90	9.2	-34.7	1	6	-1	69	408.519	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.3	-11.89	2	6	0	63	409.527	11	↓ MOL2 SDF SMILES Flexibase

35016880

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35016878

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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)	2.90	9.2	-34.64	1	6	-1	69	408.519	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	10.3	-11.91	2	6	0	63	409.527	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14808
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 = 14808 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14808&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": "14808"        

    });
</script>

ZINC 12

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Parameters Provided:

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