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

35642386

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)	3.76	10.06	-17.3	1	8	0	82	486.569	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.9	-56.21	2	8	1	83	487.577	7	↓ MOL2 SDF SMILES Flexibase

35642388

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)	3.76	9.18	-17.24	1	8	0	82	486.569	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.76	10.73	-60.81	2	8	1	83	487.577	7	↓ MOL2 SDF SMILES Flexibase

35642513

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)	4.07	9.82	-17.16	1	8	0	82	482.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	11.52	-59.86	2	8	1	83	483.614	7	↓ MOL2 SDF SMILES Flexibase

35642515

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)	4.07	9.33	-13.15	1	8	0	82	482.606	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	11.33	-49.35	2	8	1	83	483.614	7	↓ MOL2 SDF SMILES Flexibase

35643508

Analogs

45631771
45631773

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)	4.35	11.27	-13.21	1	8	0	82	496.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	11.61	-49.01	2	8	1	83	497.641	8	↓ MOL2 SDF SMILES Flexibase

35643511

Analogs

45631771
45631773

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)	4.35	11.28	-13	1	8	0	82	496.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	11.61	-51.06	2	8	1	83	497.641	8	↓ MOL2 SDF SMILES Flexibase

35643532

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)	4.45	11.45	-17.42	1	8	0	82	496.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	11.64	-53.91	2	8	1	83	497.641	8	↓ MOL2 SDF SMILES Flexibase

35643535

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)	4.45	10.08	-12.6	1	8	0	82	496.633	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	12.14	-50.01	2	8	1	83	497.641	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21253
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 = 21253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21253&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": "21253"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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