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

13425588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	8.26	-36.17	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	5.82	-112.48	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	8.44	-33.4	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.06	-105.34	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425590

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	7.64	-38.37	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	5.23	-113.59	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425591

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	8.81	-33.21	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.43	-107.14	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425592

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	9.04	-35.56	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.66	-113.47	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425593

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	7.64	-33.94	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	5.24	-104.65	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425594

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	8.43	-33.28	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	6.06	-105.42	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

13425595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: allyl allyl

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)	4.63	8.02	-33.83	1	6	-1	86	438.573	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	5.59	-106.28	0	6	-2	92	437.565	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 146612
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 = 146612 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146612&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": "146612"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results