ZINC 12

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49378689

Analogs

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Popular Name: ethyl ethyl

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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)	2.38	9.93	-23.1	1	8	0	92	414.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	8.59	-57.14	0	8	-1	98	413.479	7	↓ MOL2 SDF SMILES Flexibase

49378692

Analogs

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Popular Name: ethyl ethyl

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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)	2.38	9.93	-23.81	1	8	0	92	414.487	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.20	8.59	-56.22	0	8	-1	98	413.479	7	↓ MOL2 SDF SMILES Flexibase

49379754

Analogs

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Popular Name: ethyl ethyl

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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)	2.83	10.61	-23.12	1	8	0	92	428.514	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	9.26	-57.34	0	8	-1	98	427.506	7	↓ MOL2 SDF SMILES Flexibase

49379757

Analogs

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Popular Name: ethyl ethyl

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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)	2.83	10.61	-23.84	1	8	0	92	428.514	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	9.26	-56.38	0	8	-1	98	427.506	7	↓ MOL2 SDF SMILES Flexibase

49380749

Analogs

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Popular Name: ethyl ethyl

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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	10	-22.98	1	8	0	92	432.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	8.67	-55.04	0	8	-1	98	431.469	7	↓ MOL2 SDF SMILES Flexibase

49380751

Analogs

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Popular Name: ethyl ethyl

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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	10	-23.62	1	8	0	92	432.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.36	8.67	-54.18	0	8	-1	98	431.469	7	↓ MOL2 SDF SMILES Flexibase

49381448

Analogs

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Popular Name: ethyl ethyl

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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)	2.50	10.28	-23.64	1	8	0	92	432.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	8.94	-57.34	0	8	-1	98	431.469	7	↓ MOL2 SDF SMILES Flexibase

49381449

Analogs

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Popular Name: ethyl ethyl

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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)	2.50	10.28	-24.12	1	8	0	92	432.477	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	8.95	-56.52	0	8	-1	98	431.469	7	↓ MOL2 SDF SMILES Flexibase

49382121

Analogs

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Popular Name: ethyl ethyl

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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)	3.03	10.45	-21.1	1	8	0	92	448.932	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	9.11	-53.05	0	8	-1	98	447.924	7	↓ MOL2 SDF SMILES Flexibase

49382122

Analogs

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Popular Name: ethyl ethyl

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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)	3.03	10.45	-21.73	1	8	0	92	448.932	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.85	9.11	-52.32	0	8	-1	98	447.924	7	↓ MOL2 SDF SMILES Flexibase

49382794

Analogs

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Popular Name: ethyl ethyl

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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)	3.06	10.45	-22.4	1	8	0	92	448.932	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	9.11	-54.62	0	8	-1	98	447.924	7	↓ MOL2 SDF SMILES Flexibase

49382796

Analogs

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Popular Name: ethyl ethyl

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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)	3.06	10.45	-23.05	1	8	0	92	448.932	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	9.11	-53.81	0	8	-1	98	447.924	7	↓ MOL2 SDF SMILES Flexibase

49383496

Analogs

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Popular Name: ethyl ethyl

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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	10.06	-21.7	1	8	0	92	450.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	8.71	-51.37	0	8	-1	98	449.459	7	↓ MOL2 SDF SMILES Flexibase

49383499

Analogs

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Popular Name: ethyl ethyl

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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	10.06	-22.3	1	8	0	92	450.467	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	8.71	-50.66	0	8	-1	98	449.459	7	↓ MOL2 SDF SMILES Flexibase

49384555

Analogs

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Popular Name: ethyl ethyl

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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)	2.44	9.23	-24.4	1	9	0	101	444.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.88	-58.01	0	9	-1	107	443.505	8	↓ MOL2 SDF SMILES Flexibase

49384558

Analogs

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Popular Name: ethyl ethyl

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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)	2.44	9.23	-25.14	1	9	0	101	444.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	7.89	-57.09	0	9	-1	107	443.505	8	↓ MOL2 SDF SMILES Flexibase

49385580

Analogs

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Popular Name: ethyl ethyl

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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)	2.39	9.58	-24.21	1	9	0	101	444.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.24	-59.11	0	9	-1	107	443.505	8	↓ MOL2 SDF SMILES Flexibase

49385583

Analogs

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Popular Name: ethyl ethyl

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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)	2.39	9.58	-24.78	1	9	0	101	444.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	8.23	-58.35	0	9	-1	107	443.505	8	↓ MOL2 SDF SMILES Flexibase

49386634

Analogs

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Popular Name: ethyl ethyl

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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	10.15	-23.29	1	9	0	101	458.54	9	↓ MOL2 SDF SMILES Flexibase

49386637

Analogs

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Popular Name: ethyl ethyl

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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	10.15	-23.94	1	9	0	101	458.54	9	↓ MOL2 SDF SMILES Flexibase

49387764

Analogs

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Popular Name: ethyl ethyl

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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)	2.03	9.14	-25.49	1	10	0	110	474.539	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.8	-57.31	0	10	-1	117	473.531	9	↓ MOL2 SDF SMILES Flexibase

49387768

Analogs

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Popular Name: ethyl ethyl

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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)	2.03	9.14	-26.06	1	10	0	110	474.539	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.84	7.79	-56.58	0	10	-1	117	473.531	9	↓ MOL2 SDF SMILES Flexibase

49403212

Analogs

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Popular Name: ethyl ethyl

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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	8.87	-26.04	1	10	0	110	474.539	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	7.53	-61.95	0	10	-1	117	473.531	9	↓ MOL2 SDF SMILES Flexibase

49403215

Analogs

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Popular Name: ethyl ethyl

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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	8.88	-26.7	1	10	0	110	474.539	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	7.55	-61.25	0	10	-1	117	473.531	9	↓ MOL2 SDF SMILES Flexibase

49404198

Analogs

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Popular Name: ethyl ethyl

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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)	3.89	11.85	-22.72	1	8	0	92	456.568	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	10.51	-57.01	0	8	-1	98	455.56	8	↓ MOL2 SDF SMILES Flexibase

49404199

Analogs

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Popular Name: ethyl ethyl

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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)	3.89	11.85	-23.46	1	8	0	92	456.568	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	10.51	-56.04	0	8	-1	98	455.56	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 558471
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 = 558471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=558471&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": "558471"        

    });
</script>

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