ZINC 12

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ZINC Item

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53648485

Analogs

42390429
42390433

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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)	1.92	8.8	-125.33	3	3	2	34	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.01	-42.49	2	3	1	33	270.4	5	↓ MOL2 SDF SMILES Flexibase

53648486

Analogs

42390429
42390433

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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)	1.92	8.84	-129.07	3	3	2	34	271.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	7.04	-45.53	2	3	1	33	270.4	5	↓ MOL2 SDF SMILES Flexibase

53648679

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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)	2.42	9.55	-128.1	3	3	2	34	285.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	7.76	-43.44	2	3	1	33	284.427	6	↓ MOL2 SDF SMILES Flexibase

53648680

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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)	2.42	8.92	-127.41	3	3	2	34	285.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	6.61	-48.03	2	3	1	33	284.427	6	↓ MOL2 SDF SMILES Flexibase

53648991

Analogs

42390429
42390433

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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)	2.57	9.34	-124.69	3	3	2	34	285.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.53	-41.57	2	3	1	33	284.427	5	↓ MOL2 SDF SMILES Flexibase

53648993

Analogs

42390429
42390433

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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)	2.57	9.36	-128.2	3	3	2	34	285.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.57	7.56	-44.09	2	3	1	33	284.427	5	↓ MOL2 SDF SMILES Flexibase

62936234

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)	1.72	8.93	-52	1	4	0	57	270.332	3	↓ MOL2 SDF SMILES Flexibase

62936235

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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)	1.72	8.92	-52.73	1	4	0	57	270.332	3	↓ MOL2 SDF SMILES Flexibase

62937249

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)	2.05	9.44	-49.38	1	4	0	57	284.359	4	↓ MOL2 SDF SMILES Flexibase

62937250

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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)	2.05	9.39	-51.52	1	4	0	57	284.359	4	↓ MOL2 SDF SMILES Flexibase

69502149

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)	1.11	3.84	-50.57	3	3	1	44	242.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.89	-128.09	4	3	2	45	243.354	3	↓ MOL2 SDF SMILES Flexibase

69502150

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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)	1.11	3.82	-51.01	3	3	1	44	242.346	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.11	5.92	-127.94	4	3	2	45	243.354	3	↓ MOL2 SDF SMILES Flexibase

69502542

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)	1.44	3.73	-50.96	3	3	1	44	256.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	6.82	-128.15	4	3	2	45	257.381	3	↓ MOL2 SDF SMILES Flexibase

69502544

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)	1.44	4.29	-48.36	3	3	1	44	256.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5.18	-138.14	4	3	2	45	257.381	3	↓ MOL2 SDF SMILES Flexibase

69502549

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)	1.98	6.09	-50.15	3	3	1	44	270.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.48	-124.8	4	3	2	45	271.408	4	↓ MOL2 SDF SMILES Flexibase

69502550

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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)	1.98	5.43	-52.79	3	3	1	44	270.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	7.17	-126.8	4	3	2	45	271.408	4	↓ MOL2 SDF SMILES Flexibase

69502562

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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)	1.59	4.48	-51.14	3	3	1	44	256.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.42	-129.49	4	3	2	45	257.381	3	↓ MOL2 SDF SMILES Flexibase

69502564

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)	1.59	4.45	-50.75	3	3	1	44	256.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	6.55	-129.46	4	3	2	45	257.381	3	↓ MOL2 SDF SMILES Flexibase

69502796

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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)	0.86	4.95	-108.97	4	4	2	48	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	2.55	-52.02	3	4	1	47	285.415	4	↓ MOL2 SDF SMILES Flexibase

69502798

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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)	0.86	4.97	-105.25	4	4	2	48	286.423	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	2.58	-53.45	3	4	1	47	285.415	4	↓ MOL2 SDF SMILES Flexibase

69502804

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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)	1.92	5.11	-47.66	3	3	1	44	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	5.78	-134.94	4	3	2	45	271.408	3	↓ MOL2 SDF SMILES Flexibase

69502806

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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)	1.92	5.06	-53.95	3	3	1	44	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.69	-133.03	4	3	2	45	271.408	3	↓ MOL2 SDF SMILES Flexibase

69504499

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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)	1.55	8.62	-31.58	1	4	0	57	256.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	9.05	-60.99	2	4	1	59	257.313	3	↓ MOL2 SDF SMILES Flexibase

69504502

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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)	1.55	8.69	-31.78	1	4	0	57	256.305	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	9.12	-61.3	2	4	1	59	257.313	3	↓ MOL2 SDF SMILES Flexibase

69504576

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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)	2.09	6.17	-9.46	0	3	0	40	237.306	2	↓ MOL2 SDF SMILES Flexibase

69504578

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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)	2.09	5.13	-9.79	0	3	0	40	237.306	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 104303
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 = 104303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=104303&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": "104303"        

    });
</script>

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