ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35640817

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)	2.76	7.3	-44.42	3	7	1	78	393.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.02	-8.02	2	7	0	74	392.525	7	↓ MOL2 SDF SMILES Flexibase

35640819

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)	2.76	7.32	-44.75	3	7	1	78	393.533	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	6.03	-7.93	2	7	0	74	392.525	7	↓ MOL2 SDF SMILES Flexibase

35640825

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)	1.71	5.13	-46.77	3	7	1	78	365.479	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.78	-8.28	2	7	0	74	364.471	6	↓ MOL2 SDF SMILES Flexibase

35640827

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)	1.71	4.75	-44.67	3	7	1	78	365.479	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	3.43	-7.31	2	7	0	74	364.471	6	↓ MOL2 SDF SMILES Flexibase

35641775

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)	2.68	8.84	-42.48	2	7	1	66	393.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.46	-8.66	1	7	0	65	392.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	6.85	-37.38	2	7	1	66	393.533	7	↓ MOL2 SDF SMILES Flexibase

35641777

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)	2.68	7.66	-41.16	2	7	1	66	393.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	5.34	-6.69	1	7	0	65	392.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.68	7.36	-36.42	2	7	1	66	393.533	7	↓ MOL2 SDF SMILES Flexibase

35641795

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)	1.66	6.36	-17.17	1	8	0	82	406.508	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.98	-57.33	2	8	1	83	407.516	6	↓ MOL2 SDF SMILES Flexibase

35641797

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)	1.66	6.34	-17.44	1	8	0	82	406.508	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	7.93	-57.56	2	8	1	83	407.516	6	↓ MOL2 SDF SMILES Flexibase

35641803

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)	2.30	7.34	-42.24	2	7	1	66	379.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.99	-8.66	1	7	0	65	378.498	6	↓ MOL2 SDF SMILES Flexibase

35641805

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)	2.30	6.96	-40.16	2	7	1	66	379.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	4.62	-7.36	1	7	0	65	378.498	6	↓ MOL2 SDF SMILES Flexibase

35642533

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)	3.69	7.33	-16.45	2	9	0	94	463.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	9.01	-56.23	3	9	1	95	464.612	7	↓ MOL2 SDF SMILES Flexibase

35642535

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)	3.69	7.11	-12.5	2	9	0	94	463.604	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.69	8.92	-46.3	3	9	1	95	464.612	7	↓ MOL2 SDF SMILES Flexibase

35642537

Analogs

Draw Identity 99% 90% 80% 70%

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)	3.38	6.68	-12.88	2	9	0	94	449.577	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.49	-47.85	3	9	1	95	450.585	8	↓ MOL2 SDF SMILES Flexibase

35642539

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)	3.38	6.91	-17.29	2	9	0	94	449.577	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.38	8.58	-53.49	3	9	1	95	450.585	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21217
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 = 21217 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21217&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": "21217"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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