ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

70090842

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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	7.56	-39.72	2	4	1	47	251.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.85	-11.83	1	4	0	43	250.371	4	↓ MOL2 SDF SMILES Flexibase

70090843

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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	7.8	-40.89	2	4	1	47	251.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.79	-12.75	1	4	0	43	250.371	4	↓ MOL2 SDF SMILES Flexibase

70090844

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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	7.81	-40.72	2	4	1	47	251.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.72	-13.01	1	4	0	43	250.371	4	↓ MOL2 SDF SMILES Flexibase

70090845

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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	7.56	-39.71	2	4	1	47	251.379	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	6.75	-11.28	1	4	0	43	250.371	4	↓ MOL2 SDF SMILES Flexibase

41204066

Analogs

41204068
41204070
41204072
37017142
37017143

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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)	2.33	8.65	-39.99	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.92	-11.55	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

41204068

Analogs

41204070
41204072
41204066
37017142
37017143

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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)	2.33	8.9	-41.02	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.89	-12.61	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

41204070

Analogs

41204072
41204066
41204068
37017142
37017143

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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)	2.33	8.89	-40.96	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.79	-12.91	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

41204072

Analogs

41204066
41204068
41204070
37017142

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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)	2.33	8.66	-40.04	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.82	-11.06	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

70203491

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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)	1.25	6.89	-53.71	2	4	1	47	302.221	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	5.54	-11.38	1	4	0	43	301.213	4	↓ MOL2 SDF SMILES Flexibase

70204034

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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)	1.31	6.9	-55.82	2	4	1	47	257.77	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.31	5.56	-11.96	1	4	0	43	256.762	4	↓ MOL2 SDF SMILES Flexibase

41631996

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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)	1.77	8.61	-46.84	2	4	1	47	251.379	5	↓ MOL2 SDF SMILES Flexibase

41631999

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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)	1.77	8.61	-45.98	2	4	1	47	251.379	5	↓ MOL2 SDF SMILES Flexibase

37293680

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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)	2.29	8.28	-39.57	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.36	-11.35	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

37293681

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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)	2.29	8.64	-35.66	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.81	-10.39	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

37293682

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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)	2.29	8.61	-35.69	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.58	-11.11	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

37293683

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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)	2.29	8.33	-39.39	2	4	1	47	265.406	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.29	7.78	-11.21	1	4	0	43	264.398	5	↓ MOL2 SDF SMILES Flexibase

37293892

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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)	2.28	7.78	-39.83	2	4	1	47	316.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.77	-11.32	1	4	0	43	315.24	4	↓ MOL2 SDF SMILES Flexibase

37293893

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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)	2.28	7.55	-41.86	2	4	1	47	316.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.81	-10.19	1	4	0	43	315.24	4	↓ MOL2 SDF SMILES Flexibase

37293894

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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)	2.28	7.55	-41.91	2	4	1	47	316.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.73	-9.89	1	4	0	43	315.24	4	↓ MOL2 SDF SMILES Flexibase

37293895

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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)	2.28	7.78	-39.73	2	4	1	47	316.248	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	6.7	-11.74	1	4	0	43	315.24	4	↓ MOL2 SDF SMILES Flexibase

49530543

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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)	1.57	7.65	-45.46	2	4	1	47	251.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	6.22	-11.08	1	4	0	43	250.371	5	↓ MOL2 SDF SMILES Flexibase

49530544

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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)	1.57	7.65	-40.41	2	4	1	47	251.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.57	6.26	-11.09	1	4	0	43	250.371	5	↓ MOL2 SDF SMILES Flexibase

49544350

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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)	2.13	8.41	-46.68	2	4	1	47	265.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7	-11	1	4	0	43	264.398	6	↓ MOL2 SDF SMILES Flexibase

49544351

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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)	2.13	8.41	-41.25	2	4	1	47	265.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	7.03	-11.03	1	4	0	43	264.398	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 520396
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 = 520396 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=520396&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": "520396"        

    });
</script>

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