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

20128978

Analogs

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)	1.38	5.95	-106.27	4	4	2	50	261.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.15	-8.33	2	4	0	44	259.353	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.67	-38.85	3	4	1	46	260.361	5	↓ MOL2 SDF SMILES Flexibase

20128979

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)	2.16	5.42	-35.09	3	4	1	46	339.257	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	6.58	-108.37	4	4	2	50	340.265	5	↓ MOL2 SDF SMILES Flexibase

20129061

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)	1.80	6.61	-106.4	4	4	2	50	275.396	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	5.33	-38.62	3	4	1	46	274.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	4.09	-40.72	3	4	1	49	274.388	5	↓ MOL2 SDF SMILES Flexibase

20129103

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)	1.52	6.03	-112.36	4	4	2	50	279.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.2	-6.04	2	4	0	44	277.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.71	-37.46	3	4	1	46	278.351	5	↓ MOL2 SDF SMILES Flexibase

20129112

Analogs

21797082
21809689
36745164
36780398
36780914

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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)	2.14	5.4	-34.18	3	4	1	46	339.257	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.6	-96.94	4	4	2	50	340.265	5	↓ MOL2 SDF SMILES Flexibase

20129122

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)	2.03	6.48	-108.33	4	4	2	50	295.814	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.18	-38.7	3	4	1	46	294.806	5	↓ MOL2 SDF SMILES Flexibase

20129152

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)	1.52	6.03	-109.14	4	4	2	50	279.359	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	4.74	-39.16	3	4	1	46	278.351	5	↓ MOL2 SDF SMILES Flexibase

20129153

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)	2.16	6.58	-111.87	4	4	2	50	340.265	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	2.74	-5.62	2	4	0	44	338.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.16	5.26	-36.91	3	4	1	46	339.257	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 25629
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 = 25629 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25629&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": "25629"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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