ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

63012722

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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)	1.82	5.29	-42.62	2	3	1	29	247.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.13	-104.68	3	3	2	30	248.37	2	↓ MOL2 SDF SMILES Flexibase

63012723

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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)	1.82	5.29	-42.62	2	3	1	29	247.362	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.82	7.14	-104.62	3	3	2	30	248.37	2	↓ MOL2 SDF SMILES Flexibase

63013491

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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)	2.40	6.26	-42.62	2	3	1	29	275.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.8	-101.03	3	3	2	30	276.424	3	↓ MOL2 SDF SMILES Flexibase

63013492

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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)	2.40	6.2	-39.7	2	3	1	29	275.416	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.78	-111.11	3	3	2	30	276.424	3	↓ MOL2 SDF SMILES Flexibase

63013496

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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)	2.06	5.87	-42.44	2	3	1	29	261.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.27	-107.26	3	3	2	30	262.397	2	↓ MOL2 SDF SMILES Flexibase

63013497

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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)	2.06	5.9	-42.06	2	3	1	29	261.389	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	7.36	-102	3	3	2	30	262.397	2	↓ MOL2 SDF SMILES Flexibase

63013498

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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)	2.96	6.98	-43.36	2	3	1	29	289.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.53	-102.84	3	3	2	30	290.451	4	↓ MOL2 SDF SMILES Flexibase

63013499

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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)	2.96	6.96	-40.14	2	3	1	29	289.443	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.56	-112.74	3	3	2	30	290.451	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 333317
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 = 333317 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=333317&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": "333317"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results