ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13254726

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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)	3.14	8.63	-58.4	0	5	-1	71	301.347	5	↓ MOL2 SDF SMILES Flexibase

13254758

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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)	2.77	7.72	-58.44	0	5	-1	71	287.32	4	↓ MOL2 SDF SMILES Flexibase

13255674

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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)	5.22	11.72	-59.04	0	5	-1	71	357.455	9	↓ MOL2 SDF SMILES Flexibase

13256093

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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)	2.73	5.33	-55.78	1	6	-1	91	303.319	5	↓ MOL2 SDF SMILES Flexibase

13256260

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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)	3.89	9.79	-58.09	0	5	-1	71	329.401	6	↓ MOL2 SDF SMILES Flexibase

13256328

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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)	2.75	7.68	-57.93	0	6	-1	80	331.373	7	↓ MOL2 SDF SMILES Flexibase

13409504

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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)	3.49	8.15	-61.99	0	8	-1	108	436.535	9	↓ MOL2 SDF SMILES Flexibase

13410063

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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)	3.41	9.18	-58.69	0	5	-1	71	313.358	6	↓ MOL2 SDF SMILES Flexibase

13411223

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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)	3.12	7.66	-54.39	1	5	-1	82	287.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.04	-46.17	2	5	0	83	288.328	4	↓ MOL2 SDF SMILES Flexibase

13417228

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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)	4.25	9.88	-61.65	0	8	-1	108	464.589	11	↓ MOL2 SDF SMILES Flexibase

23948446

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5083566

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Popular Name: methyl methyl

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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)	4.07	9.33	-15.69	0	8	0	95	451.57	10	↓ MOL2 SDF SMILES Flexibase

61439643

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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)	3.12	7.76	-50	1	5	-1	82	287.32	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.14	-59.11	2	5	0	83	288.328	4	↓ MOL2 SDF SMILES Flexibase

61440044

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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)	2.82	5.84	-44.38	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.52	-7.43	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.22	-92.66	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

61440046

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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)	2.82	5.9	-39.23	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.59	-7.09	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.33	-89.65	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

61440048

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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)	2.82	5.81	-39.13	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.55	-7.2	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6	-96.1	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

61440050

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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)	2.82	5.72	-44.43	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	5.39	-7.86	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	6.35	-90.35	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

61440051

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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)	3.35	6.5	-43.47	4	4	1	69	302.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.62	-7.03	3	4	0	68	301.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.17	-89.98	5	4	2	71	303.431	5	↓ MOL2 SDF SMILES Flexibase

61440052

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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)	3.35	6.69	-38.54	4	4	1	69	302.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.37	-7.92	3	4	0	68	301.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	6.9	-97.53	5	4	2	71	303.431	5	↓ MOL2 SDF SMILES Flexibase

61440055

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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)	3.35	6.63	-38.87	4	4	1	69	302.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.31	-7.45	3	4	0	68	301.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.01	-93.06	5	4	2	71	303.431	5	↓ MOL2 SDF SMILES Flexibase

61440056

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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)	3.35	6.59	-43.8	4	4	1	69	302.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.59	-7.58	3	4	0	68	301.415	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	7.33	-86.53	5	4	2	71	303.431	5	↓ MOL2 SDF SMILES Flexibase

61440063

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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)	3.04	6.65	-44.38	4	4	1	69	302.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.34	-7.65	3	4	0	68	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.04	-92.33	5	4	2	71	303.431	4	↓ MOL2 SDF SMILES Flexibase

61440064

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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)	3.04	6.82	-43	4	4	1	69	302.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.4	-6.95	3	4	0	68	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.15	-89.14	5	4	2	71	303.431	4	↓ MOL2 SDF SMILES Flexibase

61440065

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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)	3.04	6.92	-43.09	4	4	1	69	302.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.37	-7.31	3	4	0	68	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	6.83	-96.32	5	4	2	71	303.431	4	↓ MOL2 SDF SMILES Flexibase

61440067

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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)	3.04	6.54	-44.15	4	4	1	69	302.423	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.04	6.21	-8.05	3	4	0	68	301.415	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	7.17	-89.96	5	4	2	71	303.431	4	↓ MOL2 SDF SMILES Flexibase

61440141

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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	5.3	-40.93	4	4	1	69	274.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.96	-7.44	3	4	0	68	273.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.5	-99.93	5	4	2	71	275.377	4	↓ MOL2 SDF SMILES Flexibase

61440142

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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	5.22	-40.88	4	4	1	69	274.369	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.42	4.87	-8.28	3	4	0	68	273.361	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.34	-103.31	5	4	2	71	275.377	4	↓ MOL2 SDF SMILES Flexibase

61440151

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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)	2.64	6.12	-40.59	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.78	-7.63	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.33	-100.07	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

61440152

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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)	2.64	6.04	-40.55	4	4	1	69	288.396	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	5.69	-8.54	3	4	0	68	287.388	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.64	6.17	-103.52	5	4	2	71	289.404	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 117747
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 = 117747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=117747&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": "117747"        

    });
</script>

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