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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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12031992

Analogs

11786173

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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	-3.52	-22.02	2	8	0	98	367.409	6	↓ MOL2 SDF SMILES Flexibase

68850054

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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)	2.21	7.14	-56.41	0	5	-1	71	252.253	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	7.56	-51.1	1	5	0	72	253.261	2	↓ MOL2 SDF SMILES Flexibase

55414388

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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)	3.06	6.48	-9.12	1	3	0	42	223.279	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.91	-28.94	2	3	1	43	224.287	1	↓ MOL2 SDF SMILES Flexibase

69835897

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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)	2.40	5.35	-7.64	1	3	0	42	213.215	1	↓ MOL2 SDF SMILES Flexibase

69835991

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)	3.20	7.49	-9.74	0	3	0	31	255.296	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	7.95	-44.66	1	3	1	32	256.304	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.31	-28.02	1	3	1	32	256.304	2	↓ MOL2 SDF SMILES Flexibase

69836219

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)	2.70	7.41	-10	0	3	0	31	223.279	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.70	7.93	-26.67	1	3	1	32	224.287	2	↓ MOL2 SDF SMILES Flexibase

69836231

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)	3.49	8.18	-10.03	0	3	0	31	251.333	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.49	8.9	-25.33	1	3	1	32	252.341	2	↓ MOL2 SDF SMILES Flexibase

69836240

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)	3.12	8.09	-10.03	0	3	0	31	237.306	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.61	-26.32	1	3	1	32	238.314	2	↓ MOL2 SDF SMILES Flexibase

69836303

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)	2.31	6.46	-8.65	0	4	0	40	253.305	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.98	-27.38	1	4	1	41	254.313	4	↓ MOL2 SDF SMILES Flexibase

67743360

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)	4.30	7.41	-7.12	1	3	0	42	278.142	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	7.39	-22.26	2	3	1	43	279.15	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 30439
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 = 30439 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=30439&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": "30439"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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