ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52336741

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)	2.81	7.81	-39.66	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.65	-6.92	1	3	0	32	252.402	6	↓ MOL2 SDF SMILES Flexibase

52336744

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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)	2.81	7.89	-39.21	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	6.6	-6.93	1	3	0	32	252.402	6	↓ MOL2 SDF SMILES Flexibase

52336967

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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)	2.43	6.95	-40.39	2	3	1	37	239.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	5.92	-7.03	1	3	0	32	238.375	5	↓ MOL2 SDF SMILES Flexibase

52336968

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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)	2.43	6.92	-40.45	2	3	1	37	239.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	5.83	-7.36	1	3	0	32	238.375	5	↓ MOL2 SDF SMILES Flexibase

52337914

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42579194
42579196
42579198

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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)	2.52	5.84	-36.57	3	3	1	46	239.383	5	↓ MOL2 SDF SMILES Flexibase

52337916

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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)	2.52	5.89	-36.74	3	3	1	46	239.383	5	↓ MOL2 SDF SMILES Flexibase

52337918

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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)	2.52	5.78	-36.01	3	3	1	46	239.383	5	↓ MOL2 SDF SMILES Flexibase

52337921

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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)	2.52	5.93	-36.17	3	3	1	46	239.383	5	↓ MOL2 SDF SMILES Flexibase

52338490

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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)	3.34	8.61	-38.74	2	3	1	37	267.437	7	↓ MOL2 SDF SMILES Flexibase

52338493

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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)	3.34	8.75	-38.89	2	3	1	37	267.437	7	↓ MOL2 SDF SMILES Flexibase

52338805

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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)	2.97	7.62	-37.98	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase

52338808

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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)	2.97	7.7	-39.38	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase

52339622

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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	6.43	-36.25	3	3	1	46	253.41	6	↓ MOL2 SDF SMILES Flexibase

52339625

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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	6.46	-34.62	3	3	1	46	253.41	6	↓ MOL2 SDF SMILES Flexibase

52339627

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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	6.6	-35.41	3	3	1	46	253.41	6	↓ MOL2 SDF SMILES Flexibase

52339631

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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	6.63	-35.67	3	3	1	46	253.41	6	↓ MOL2 SDF SMILES Flexibase

52340031

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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)	3.23	6.07	-39.43	3	3	1	46	239.383	6	↓ MOL2 SDF SMILES Flexibase

52340034

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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)	3.23	6.05	-39.54	3	3	1	46	239.383	6	↓ MOL2 SDF SMILES Flexibase

69859929

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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)	3.25	8.16	-36.68	2	3	1	34	251.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.5	-6.86	1	3	0	32	250.386	7	↓ MOL2 SDF SMILES Flexibase

49292808

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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)	2.59	8.46	-42.64	2	3	1	37	267.437	7	↓ MOL2 SDF SMILES Flexibase

49292873

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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)	1.85	8.98	-32.46	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	7.3	-42.41	2	4	1	40	296.479	7	↓ MOL2 SDF SMILES Flexibase

49292875

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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)	1.85	7.47	-34.97	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.48	-40.74	2	4	1	40	296.479	7	↓ MOL2 SDF SMILES Flexibase

49292877

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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)	1.85	7.4	-33.03	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	6.48	-40.64	2	4	1	40	296.479	7	↓ MOL2 SDF SMILES Flexibase

49292879

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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)	1.85	8.46	-33.19	2	4	1	37	296.479	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	7.6	-40.68	2	4	1	40	296.479	7	↓ MOL2 SDF SMILES Flexibase

49304809

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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)	1.75	6.68	-42.93	2	3	1	37	225.356	5	↓ MOL2 SDF SMILES Flexibase

49305078

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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	7.66	-43.09	2	3	1	37	253.41	6	↓ MOL2 SDF SMILES Flexibase

49305220

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)	1.48	8.2	-32.83	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	6.81	-41.22	2	4	1	40	282.452	6	↓ MOL2 SDF SMILES Flexibase

49305223

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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)	1.48	6.63	-33.36	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.81	-41.34	2	4	1	40	282.452	6	↓ MOL2 SDF SMILES Flexibase

49305225

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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)	1.48	6.64	-33.4	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	5.81	-41.32	2	4	1	40	282.452	6	↓ MOL2 SDF SMILES Flexibase

49305228

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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)	1.48	7.05	-39.95	2	4	1	37	282.452	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	6.61	-42.98	2	4	1	40	282.452	6	↓ MOL2 SDF SMILES Flexibase

37247545

Analogs

42860950
42860953
42860959
42860961
42860964

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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)	2.01	5.02	-42.84	3	3	1	46	211.329	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	3.82	-6.62	2	3	0	41	210.321	5	↓ MOL2 SDF SMILES Flexibase

37249317

Analogs

42862194
42862197
42862200
42862202

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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)	2.19	5.54	-39.08	3	3	1	46	225.356	5	↓ MOL2 SDF SMILES Flexibase

37249319

Analogs

42862194
42862197
42862200
42862202

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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)	2.19	5.54	-39.13	3	3	1	46	225.356	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 201339
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 = 201339 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=201339&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": "201339"        

    });
</script>

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