ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13424264

Analogs

6997388

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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)	1.96	7.16	-13.69	0	4	0	38	263.728	2	↓ MOL2 SDF SMILES Flexibase

13544753

Analogs

15990283
33754288
4258057

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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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	6.45	-18.55	1	4	47	241.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.16	-8.36	1	4	50	241.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	3.73	-8.14	1	4	50	241.294	4	↓ MOL2 SDF SMILES Flexibase

1384750

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)	3.16	5.61	-6.21	0	5	0	47	367.249	5	↓ MOL2 SDF SMILES Flexibase

4171112

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)	3.15	8.36	-15.15	1	4	0	47	289.354	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	0.75	-43.67	1	4	1	46	290.362	6	↓ MOL2 SDF SMILES Flexibase

4171301

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)	2.90	8.38	-18.02	1	5	0	56	333.407	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	5.57	-7.46	1	5	0	60	333.407	9	↓ MOL2 SDF SMILES Flexibase

4736832

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)	2.64	7.94	-15.63	1	5	0	56	333.407	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	-0.2	-43.15	1	5	1	55	334.415	7	↓ MOL2 SDF SMILES Flexibase

4736833

Analogs

5318123

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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)	0.85	3.02	-18.65	2	5	0	67	259.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	-3.43	-40.03	2	5	1	66	260.317	4	↓ MOL2 SDF SMILES Flexibase

4736835

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)	1.17	3.05	-18.85	2	6	0	76	303.362	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	-3.4	-43.8	2	6	1	76	304.37	6	↓ MOL2 SDF SMILES Flexibase

4736864

Analogs

17068089

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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)	1.79	5.46	-18.04	1	6	0	65	317.389	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	-1.18	-43.11	1	6	1	65	318.397	7	↓ MOL2 SDF SMILES Flexibase

4736865

Analogs

17054926

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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)	1.90	6.23	-15.86	1	5	0	56	305.353	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	-0.45	-43.22	1	5	1	55	306.361	6	↓ MOL2 SDF SMILES Flexibase

4736879

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)	1.92	4.6	-17.79	2	5	0	67	287.363	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	-3.15	-40.12	2	5	1	66	288.371	6	↓ MOL2 SDF SMILES Flexibase

4736880

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	3.89	-17.73	2	6	0	76	317.389	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	-3.14	-41.24	2	6	1	76	318.397	7	↓ MOL2 SDF SMILES Flexibase

4736881

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)	2.08	4.66	-15.42	2	5	0	67	305.353	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	-2.4	-40.91	2	5	1	66	306.361	6	↓ MOL2 SDF SMILES Flexibase

4736883

Analogs

17068576

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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)	2.36	5.4	-15.68	2	5	0	67	319.38	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	-2.36	-44.22	2	5	1	66	320.388	7	↓ MOL2 SDF SMILES Flexibase

4736884

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)	2.54	7	-16.81	1	5	0	56	301.39	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	-0.92	-40.04	1	5	1	55	302.398	7	↓ MOL2 SDF SMILES Flexibase

4736885

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)	2.59	6.29	-16.73	1	6	0	65	331.416	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	-0.9	-41.1	1	6	1	65	332.424	8	↓ MOL2 SDF SMILES Flexibase

4736892

Analogs

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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)	2.72	8.22	-22.08	1	6	0	73	329.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.83	1.25	-46.11	1	6	1	72	330.408	6	↓ MOL2 SDF SMILES Flexibase

4736893

Analogs

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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)	2.78	7.51	-21.86	1	7	0	82	359.426	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	1.27	-47.86	1	7	1	82	360.434	7	↓ MOL2 SDF SMILES Flexibase

4736894

Analogs

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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)	2.89	8.29	-19.55	1	6	0	73	347.39	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.99	1.99	-47.63	1	6	1	72	348.398	6	↓ MOL2 SDF SMILES Flexibase

4736906

Analogs

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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)	0.96	3.05	-27.74	2	8	0	103	347.371	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.06	-2.43	-52.03	2	8	1	102	348.379	8	↓ MOL2 SDF SMILES Flexibase

4736907

Analogs

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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)	1.07	3.83	-25.4	2	7	0	93	335.335	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	-1.66	-51.41	2	7	1	93	336.343	7	↓ MOL2 SDF SMILES Flexibase

4736908

Analogs

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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)	1.34	4.57	-26.45	2	7	0	93	349.362	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	-1.63	-54.95	2	7	1	93	350.37	8	↓ MOL2 SDF SMILES Flexibase

4736913

Analogs

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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)	1.68	6.23	-25.01	1	7	0	82	349.362	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	0.56	-51.37	1	7	1	82	350.37	8	↓ MOL2 SDF SMILES Flexibase

4736917

Analogs

17074115

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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)	1.79	6.91	-27.98	1	7	0	82	345.399	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.90	-0.16	-53.84	1	7	1	82	346.407	9	↓ MOL2 SDF SMILES Flexibase

4736918

Analogs

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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)	1.96	6.98	-25.38	1	7	0	82	363.389	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	0.59	-54.35	1	7	1	82	364.397	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 145584
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 = 145584 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=145584&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": "145584"        

    });
</script>

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