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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

8980284

Zinc Item 8980284

Analogs

8980285

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.21	-0.64	-11.27	0	7	0	82	457.578	10	↓ MOL2 SDF SMILES Flexibase

8980285

Zinc Item 8980285

Analogs

8980284

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.21	-0.64	-11.29	0	7	0	82	457.578	10	↓ MOL2 SDF SMILES Flexibase

8980286

Zinc Item 8980286

Analogs

8980287

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.09	1.56	-12.87	0	7	0	82	525.575	11	↓ MOL2 SDF SMILES Flexibase

8980287

Zinc Item 8980287

Analogs

8980286

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.09	1.54	-12.92	0	7	0	82	525.575	11	↓ MOL2 SDF SMILES Flexibase

8980288

Zinc Item 8980288

Analogs

8980289

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.38	0.09	-12.3	0	7	0	82	475.568	10	↓ MOL2 SDF SMILES Flexibase

8980289

Zinc Item 8980289

Analogs

8980288

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.38	0.1	-12.34	0	7	0	82	475.568	10	↓ MOL2 SDF SMILES Flexibase

8980290

Zinc Item 8980290

Analogs

8980291

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.02	0.74	-10.81	0	7	0	82	485.632	10	↓ MOL2 SDF SMILES Flexibase

8980291

Zinc Item 8980291

Analogs

8980290

Draw Identity 99% 90% 80% 70%

Popular Name: hexyl hexyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.02	0.74	-10.8	0	7	0	82	485.632	10	↓ MOL2 SDF SMILES Flexibase

8980292

Zinc Item 8980292

Analogs

8980293
2376124
2376126

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.89	-0.18	-11.01	0	7	0	82	457.578	9	↓ MOL2 SDF SMILES Flexibase

8980293

Zinc Item 8980293

Analogs

8980292
2376124

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.89	-0.27	-11.21	0	7	0	82	457.578	9	↓ MOL2 SDF SMILES Flexibase

8980294

Zinc Item 8980294

Analogs

8980295
2262890
2262891

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.76	1.93	-12.71	0	7	0	82	525.575	10	↓ MOL2 SDF SMILES Flexibase

8980295

Zinc Item 8980295

Analogs

8980294
2262890

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.76	1.92	-12.75	0	7	0	82	525.575	10	↓ MOL2 SDF SMILES Flexibase

8980296

Zinc Item 8980296

Analogs

8980297
2259634
2259635

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.06	0.56	-11.96	0	7	0	82	475.568	9	↓ MOL2 SDF SMILES Flexibase

8980297

Zinc Item 8980297

Analogs

8980296
2259634

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.06	0.47	-12.21	0	7	0	82	475.568	9	↓ MOL2 SDF SMILES Flexibase

8980298

Zinc Item 8980298

Analogs

8980299
2394759
2394760

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.69	1.13	-10.56	0	7	0	82	485.632	9	↓ MOL2 SDF SMILES Flexibase

8980299

Zinc Item 8980299

Analogs

2394759
2394760

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.69	1.2	-10.47	0	7	0	82	485.632	9	↓ MOL2 SDF SMILES Flexibase

8980300

Zinc Item 8980300

Analogs

8980301
2259828
2259829

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.55	-0.27	-11.67	0	7	0	82	492.023	9	↓ MOL2 SDF SMILES Flexibase

8980301

Zinc Item 8980301

Analogs

8980300
2259828

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethylbutyl 2-ethylbutyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.55	-0.4	-11.33	0	7	0	82	492.023	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6222
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 = 6222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6222&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": "6222"        

    });
</script>