ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35642148

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)	4.13	9.78	-14.16	1	10	0	101	528.65	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	11.42	-45.57	2	10	1	102	529.658	9	↓ MOL2 SDF SMILES Flexibase

35642150

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)	4.13	9.73	-14.43	1	10	0	101	528.65	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.13	11.36	-43.8	2	10	1	102	529.658	9	↓ MOL2 SDF SMILES Flexibase

35642239

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)	4.74	11.67	-11.05	1	8	0	82	503.043	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	13.31	-44.21	2	8	1	83	504.051	7	↓ MOL2 SDF SMILES Flexibase

35642241

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)	4.74	11.61	-10.96	1	8	0	82	503.043	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.74	13.25	-43.63	2	8	1	83	504.051	7	↓ MOL2 SDF SMILES Flexibase

35642374

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)	4.10	11.78	-15.97	1	9	0	91	498.624	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	12.49	-47.84	2	9	1	93	499.632	8	↓ MOL2 SDF SMILES Flexibase

35642376

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)	4.10	11.65	-19.11	1	9	0	91	498.624	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.10	12.15	-41.11	2	9	1	93	499.632	8	↓ MOL2 SDF SMILES Flexibase

35642438

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)	4.20	12.25	-15.99	1	8	0	82	486.588	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	12.99	-48.26	2	8	1	83	487.596	7	↓ MOL2 SDF SMILES Flexibase

35642440

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)	4.20	12.2	-19.94	1	8	0	82	486.588	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.20	13.01	-50.58	2	8	1	83	487.596	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21248
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 = 21248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21248&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": "21248"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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