ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69558422

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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)	2.74	9.39	-25.16	2	5	1	46	303.43	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	8.97	-8.43	1	5	0	44	302.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	11.31	-88.62	3	5	2	47	304.438	5	↓ MOL2 SDF SMILES Flexibase

69570884

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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)	1.04	7.03	-43.92	4	8	1	95	345.427	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	6.6	-24.73	3	8	0	93	344.419	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	8.89	-114.27	5	8	2	96	346.435	4	↓ MOL2 SDF SMILES Flexibase

69666545

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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)	2.17	9.07	-26.01	2	4	1	36	255.345	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	8.66	-8.23	1	4	0	35	254.337	2	↓ MOL2 SDF SMILES Flexibase

69700712

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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)	0.73	6.64	-49.77	5	8	1	109	331.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	4.93	-20.23	4	8	0	107	330.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	7.06	-104.34	6	8	2	110	332.408	3	↓ MOL2 SDF SMILES Flexibase

69700714

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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)	0.73	6.48	-60.71	5	8	1	109	331.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	5.01	-24.04	4	8	0	107	330.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	6.92	-101.91	6	8	2	110	332.408	3	↓ MOL2 SDF SMILES Flexibase

69742237

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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)	3.14	9.07	-32.93	3	6	1	66	342.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.14	8.69	-10.99	2	6	0	64	341.337	3	↓ MOL2 SDF SMILES Flexibase

69743679

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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)	2.92	9.04	-28.35	2	5	1	46	343.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	8.65	-10.1	1	5	0	44	342.365	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	10.55	-42.28	2	5	1	46	343.373	6	↓ MOL2 SDF SMILES Flexibase

69845293

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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)	2.25	12.42	-105.1	3	5	2	61	299.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	10.62	-31.88	2	5	1	60	298.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	12.03	-53.87	2	5	1	60	298.414	5	↓ MOL2 SDF SMILES Flexibase

67734353

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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)	1.39	8.92	-36.03	2	7	1	72	347.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.39	8.53	-14.17	1	7	0	71	346.431	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 358146
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 = 358146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=358146&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": "358146"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results