ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52518578

Analogs

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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)	-0.06	-1.79	-10.19	2	7	0	88	241.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-4.44	-41.32	1	7	-1	94	240.239	2	↓ MOL2 SDF SMILES Flexibase

52518580

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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)	-0.06	-1.8	-10.25	2	7	0	88	241.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-4.46	-41.28	1	7	-1	94	240.239	2	↓ MOL2 SDF SMILES Flexibase

52518581

Analogs

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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)	-0.06	-1.79	-10.27	2	7	0	88	241.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-4.44	-41.28	1	7	-1	94	240.239	2	↓ MOL2 SDF SMILES Flexibase

52518583

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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)	-0.06	-1.8	-10.26	2	7	0	88	241.247	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-4.46	-41.29	1	7	-1	94	240.239	2	↓ MOL2 SDF SMILES Flexibase

42473434

Analogs

42473436
42473438
42473440

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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)	0.47	-0.85	-10.68	2	7	0	88	255.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-3.51	-41.29	1	7	-1	94	254.266	3	↓ MOL2 SDF SMILES Flexibase

42473436

Analogs

42473438
42473440
42473434

Draw Identity 99% 90% 80% 70%

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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)	0.47	-0.85	-10.77	2	7	0	88	255.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-3.51	-41.35	1	7	-1	94	254.266	3	↓ MOL2 SDF SMILES Flexibase

42473438

Analogs

42473440
42473434
42473436

Draw Identity 99% 90% 80% 70%

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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)	0.47	-0.85	-10.75	2	7	0	88	255.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-3.51	-41.32	1	7	-1	94	254.266	3	↓ MOL2 SDF SMILES Flexibase

42473440

Analogs

42473434
42473436
42473438

Draw Identity 99% 90% 80% 70%

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)	0.47	-0.85	-10.68	2	7	0	88	255.274	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.66	-3.51	-41.31	1	7	-1	94	254.266	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 249978
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 = 249978 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=249978&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": "249978"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results