ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

38730211

Analogs

38730217

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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)	2.54	8.26	-11.21	0	6	0	73	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.78	-35.03	1	6	1	74	365.409	5	↓ MOL2 SDF SMILES Flexibase

38730217

Analogs

38730211

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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)	2.54	8.24	-13.38	0	6	0	73	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	8.77	-40.54	1	6	1	74	365.409	5	↓ MOL2 SDF SMILES Flexibase

38730312

Analogs

38730318
38733733
38733734
38733739
38733740

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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)	3.68	10.46	-10.81	0	5	0	63	362.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	11.02	-37.03	1	5	1	65	363.437	4	↓ MOL2 SDF SMILES Flexibase

38730318

Analogs

38733733
38733734
38733739
38733740
38733803

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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)	3.68	10.61	-10.58	0	5	0	63	362.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.68	11.13	-37.63	1	5	1	65	363.437	4	↓ MOL2 SDF SMILES Flexibase

38730343

Analogs

38730347

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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)	3.99	10.64	-10.91	0	5	0	63	362.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	11.21	-38.14	1	5	1	65	363.437	5	↓ MOL2 SDF SMILES Flexibase

38730347

Analogs

38730343

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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)	3.99	10.65	-10.97	0	5	0	63	362.429	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.76	-37.88	1	5	1	65	363.437	5	↓ MOL2 SDF SMILES Flexibase

38730462

Analogs

38730465

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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	5.83	-12.18	1	6	0	84	350.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.38	-35.29	2	6	1	85	351.382	4	↓ MOL2 SDF SMILES Flexibase

38730465

Analogs

38730462

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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	5.85	-14.51	1	6	0	84	350.374	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.92	6.37	-41.29	2	6	1	85	351.382	4	↓ MOL2 SDF SMILES Flexibase

38733733

Analogs

38733734
38733739
38733740
38733803
38733806

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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	12.53	-41.34	1	6	1	68	420.533	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	13.1	-91.52	2	6	2	69	421.541	8	↓ MOL2 SDF SMILES Flexibase

38733734

Analogs

38733739
38733740
38733803
38733806
38730312

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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	12.6	-40.78	1	6	1	68	420.533	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.61	13.09	-91.91	2	6	2	69	421.541	8	↓ MOL2 SDF SMILES Flexibase

38733739

Analogs

38733740
38733803
38733806
38730312
38730318

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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)	2.86	11.17	-43.11	1	6	1	68	392.479	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	11.73	-91.89	2	6	2	69	393.487	6	↓ MOL2 SDF SMILES Flexibase

38733740

Analogs

38733803
38733806
38730312
38730318
38733733

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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)	2.86	11.21	-42.63	1	6	1	68	392.479	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	11.74	-91.93	2	6	2	69	393.487	6	↓ MOL2 SDF SMILES Flexibase

38733745

Analogs

38733746
38733784
38733786
40561930
40561932

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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)	2.93	9.11	-11.2	0	5	0	63	334.375	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.66	-37.27	1	5	1	65	335.383	3	↓ MOL2 SDF SMILES Flexibase

38733746

Analogs

38733784
38733786
40561930
40561932
38733745

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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)	2.93	9.13	-11.1	0	5	0	63	334.375	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.66	-37.59	1	5	1	65	335.383	3	↓ MOL2 SDF SMILES Flexibase

38733784

Analogs

38733786
40561930
40561932
37866361

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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)	2.56	7.77	-13.68	0	5	0	63	320.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	8.73	-36.99	1	5	1	65	321.356	2	↓ MOL2 SDF SMILES Flexibase

38733786

Analogs

40561930
40561932
37866361

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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)	2.56	7.79	-13.4	0	5	0	63	320.348	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.56	8.72	-37.26	1	5	1	65	321.356	2	↓ MOL2 SDF SMILES Flexibase

38733803

Analogs

38733806
38733875
38733877
38730312
38730318

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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)	3.44	9.88	-10.94	0	5	0	63	348.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	10.42	-37.83	1	5	1	65	349.41	4	↓ MOL2 SDF SMILES Flexibase

38733806

Analogs

38733875
38733877
38730312
38730318
38733733

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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)	3.44	9.87	-11.01	0	5	0	63	348.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.44	9.97	-37.47	1	5	1	65	349.41	4	↓ MOL2 SDF SMILES Flexibase

38733820

Analogs

38733823

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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	9.67	-10.95	0	5	0	63	346.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	10.22	-37.22	1	5	1	65	347.394	4	↓ MOL2 SDF SMILES Flexibase

38733823

Analogs

38733820

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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	9.99	-10.62	0	5	0	63	346.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.82	-36.92	1	5	1	65	347.394	4	↓ MOL2 SDF SMILES Flexibase

38733852

Analogs

38733854
38733863
38733865

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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	8.93	-12.15	0	6	0	73	378.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.49	-39.58	1	6	1	74	379.436	6	↓ MOL2 SDF SMILES Flexibase

38733854

Analogs

38733863
38733865
38733852

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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	8.95	-12.13	0	6	0	73	378.428	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.81	9.49	-40.03	1	6	1	74	379.436	6	↓ MOL2 SDF SMILES Flexibase

38733863

Analogs

38733865
38733852
38733854

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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)	3.19	9.89	-12.12	0	6	0	73	392.455	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	10.48	-39.45	1	6	1	74	393.463	7	↓ MOL2 SDF SMILES Flexibase

38733865

Analogs

38733852
38733854
38733863

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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)	3.19	9.92	-12.06	0	6	0	73	392.455	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	10.47	-39.93	1	6	1	74	393.463	7	↓ MOL2 SDF SMILES Flexibase

38733875

Analogs

38733877
38733803
38733806

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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	6.52	-13.15	1	6	0	84	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.1	-40.36	2	6	1	85	365.409	5	↓ MOL2 SDF SMILES Flexibase

38733877

Analogs

38733875
38733803
38733806

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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	6.55	-13.12	1	6	0	84	364.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.09	-40.79	2	6	1	85	365.409	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 597665
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 = 597665 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=597665&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": "597665"        

    });
</script>

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