ZINC 12

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ZINC Item

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53885194

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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)	2.36	5.51	-32.99	2	3	1	34	242.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	3.38	-3.78	1	3	0	33	241.375	4	↓ MOL2 SDF SMILES Flexibase

53885196

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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)	2.36	5.35	-31.1	2	3	1	34	242.383	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	3.33	-3.29	1	3	0	33	241.375	4	↓ MOL2 SDF SMILES Flexibase

53885198

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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)	2.37	6.1	-33.27	2	3	1	34	256.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.07	-2.63	1	3	0	33	255.402	4	↓ MOL2 SDF SMILES Flexibase

53885200

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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)	2.37	5.89	-33.31	2	3	1	34	256.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	3.78	-3.8	1	3	0	33	255.402	4	↓ MOL2 SDF SMILES Flexibase

53885203

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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)	2.37	6.58	-29.32	2	3	1	34	256.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.06	-2.63	1	3	0	33	255.402	4	↓ MOL2 SDF SMILES Flexibase

53885204

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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)	2.37	6.35	-29.37	2	3	1	34	256.41	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.83	-2.53	1	3	0	33	255.402	4	↓ MOL2 SDF SMILES Flexibase

53885207

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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)	3.05	6.77	-33.25	2	3	1	34	270.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.73	-2.6	1	3	0	33	269.429	5	↓ MOL2 SDF SMILES Flexibase

53885210

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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)	3.05	6.94	-28.97	2	3	1	34	270.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.4	-2.4	1	3	0	33	269.429	5	↓ MOL2 SDF SMILES Flexibase

53885211

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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)	3.05	6.61	-32.01	2	3	1	34	270.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.54	-3.12	1	3	0	33	269.429	5	↓ MOL2 SDF SMILES Flexibase

53885213

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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)	3.05	6.45	-35.85	2	3	1	34	270.437	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	4.32	-3.62	1	3	0	33	269.429	5	↓ MOL2 SDF SMILES Flexibase

53885215

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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)	3.61	7.51	-33.24	2	3	1	34	284.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.49	-2.53	1	3	0	33	283.456	6	↓ MOL2 SDF SMILES Flexibase

53885218

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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)	3.61	7.13	-31.62	2	3	1	34	284.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.06	-2.99	1	3	0	33	283.456	6	↓ MOL2 SDF SMILES Flexibase

53885220

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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)	3.61	7.99	-29.53	2	3	1	34	284.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	6.46	-2.5	1	3	0	33	283.456	6	↓ MOL2 SDF SMILES Flexibase

53885222

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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)	3.61	7.15	-35.68	2	3	1	34	284.464	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.61	5.1	-2.8	1	3	0	33	283.456	6	↓ MOL2 SDF SMILES Flexibase

53885225

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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)	3.69	7.5	-33.52	2	3	1	34	298.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.47	-2.38	1	3	0	33	297.483	5	↓ MOL2 SDF SMILES Flexibase

53885227

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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)	3.69	7.12	-31.9	2	3	1	34	298.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.04	-2.78	1	3	0	33	297.483	5	↓ MOL2 SDF SMILES Flexibase

53885229

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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)	3.69	7.35	-32.79	2	3	1	34	298.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.28	-2.91	1	3	0	33	297.483	5	↓ MOL2 SDF SMILES Flexibase

53885231

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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)	3.69	7.2	-36.03	2	3	1	34	298.491	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	5.08	-3.08	1	3	0	33	297.483	5	↓ MOL2 SDF SMILES Flexibase

42466671

Analogs

48947438
48947439
42463792
42463791
42463767

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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)	2.61	4.36	-37	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.7	-30.29	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42466673

Analogs

48947438
48947439
42463792
42463791
42463767

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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)	2.61	4.41	-37.12	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.67	-29.36	3	3	1	40	241.399	4	↓ MOL2 SDF SMILES Flexibase

42466710

Analogs

67867387
67867388

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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)	1.40	6.23	-90.7	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

42466712

Analogs

67867387
67867388

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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)	1.40	5.91	-89.75	4	3	2	41	242.407	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 111459
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 = 111459 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=111459&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": "111459"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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