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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

70096954

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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)	1.26	4.52	-8.95	1	4	0	59	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	4.99	-37.39	2	4	1	60	238.27	2	↓ MOL2 SDF SMILES Flexibase

70096955

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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)	1.26	4.13	-9.99	1	4	0	59	237.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.26	4.6	-35.71	2	4	1	60	238.27	2	↓ MOL2 SDF SMILES Flexibase

70097190

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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)	1.31	4.93	-55.23	3	4	1	66	237.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.63	-8.96	2	4	0	65	236.278	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	5.4	-117.93	4	4	2	68	238.294	2	↓ MOL2 SDF SMILES Flexibase

70097191

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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)	1.31	4.52	-49.97	3	4	1	66	237.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	4.22	-9.28	2	4	0	65	236.278	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.31	4.99	-110.56	4	4	2	68	238.294	2	↓ MOL2 SDF SMILES Flexibase

70097364

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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)	1.68	6.37	-44.36	2	4	1	55	251.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.39	-9.75	1	4	0	51	250.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	6.82	-103.93	3	4	2	57	252.321	3	↓ MOL2 SDF SMILES Flexibase

70097365

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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)	1.68	6.67	-48.11	2	4	1	55	251.313	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	5.78	-7.4	1	4	0	51	250.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.68	7.12	-109.33	3	4	2	57	252.321	3	↓ MOL2 SDF SMILES Flexibase

70097600

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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)	2.06	7.3	-39.19	2	4	1	55	265.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.31	-9.46	1	4	0	51	264.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.76	-94.17	3	4	2	57	266.348	4	↓ MOL2 SDF SMILES Flexibase

70097601

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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)	2.06	7.03	-38.72	2	4	1	55	265.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	6.66	-7.02	1	4	0	51	264.332	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.48	-99.48	3	4	2	57	266.348	4	↓ MOL2 SDF SMILES Flexibase

70097872

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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)	2.56	8.06	-39.65	2	4	1	55	279.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.05	-8.8	1	4	0	51	278.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	8.53	-95.56	3	4	2	57	280.375	5	↓ MOL2 SDF SMILES Flexibase

70097873

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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)	2.56	8.19	-39.82	2	4	1	55	279.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	7.37	-6.98	1	4	0	51	278.359	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	8.66	-102.03	3	4	2	57	280.375	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521603
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 = 521603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521603&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": "521603"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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