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

35016603

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)	2.86	7.73	-10.91	2	4	0	50	296.417	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	6.66	-34.26	1	4	-1	57	295.409	5	↓ MOL2 SDF SMILES Flexibase

35017010

Analogs

35017012

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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)	2.22	5.23	-11.31	3	5	0	71	326.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.14	-35.44	2	5	-1	77	325.435	6	↓ MOL2 SDF SMILES Flexibase

35017012

Analogs

35017010

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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)	2.22	5.23	-11.34	3	5	0	71	326.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	4.14	-35.45	2	5	-1	77	325.435	6	↓ MOL2 SDF SMILES Flexibase

35017042

Analogs

35017044

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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)	2.51	5.36	-12.48	3	5	0	71	344.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.27	-37.21	2	5	-1	77	343.425	6	↓ MOL2 SDF SMILES Flexibase

35017044

Analogs

35017042

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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)	2.51	5.36	-11.97	3	5	0	71	344.433	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	4.27	-36.64	2	5	-1	77	343.425	6	↓ MOL2 SDF SMILES Flexibase

35017050

Analogs

35017053
35017055
35017057

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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)	2.58	6.23	-10.85	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.05	-38.85	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

35017053

Analogs

35017055
35017057
35017050

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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)	2.58	6.33	-10.83	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.02	-36.59	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

35017055

Analogs

35017057
35017050
35017053

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)	2.58	6.34	-10.82	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5.01	-36.59	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

35017057

Analogs

35017050
35017053
35017055

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)	2.58	6.24	-10.85	3	5	0	71	340.47	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	5	-38.84	2	5	-1	77	339.462	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14743
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 = 14743 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14743&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": "14743"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results