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

54771147

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)	1.44	6.16	-48.9	2	5	1	60	278.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	4.88	-13.9	1	5	0	56	277.397	4	↓ MOL2 SDF SMILES Flexibase

54771148

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)	1.44	6.16	-48.68	2	5	1	60	278.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	5	-14.56	1	5	0	56	277.397	4	↓ MOL2 SDF SMILES Flexibase

37318569

Analogs

37797576
37797577

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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	6.94	-44.57	2	5	1	60	306.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.19	-12.29	1	5	0	56	305.451	4	↓ MOL2 SDF SMILES Flexibase

37318570

Analogs

37797576
37797577

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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	7.18	-45.24	2	5	1	60	306.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.16	-13.82	1	5	0	56	305.451	4	↓ MOL2 SDF SMILES Flexibase

37318571

Analogs

37797576
37797577

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)	2.22	7.16	-45.13	2	5	1	60	306.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.07	-14	1	5	0	56	305.451	4	↓ MOL2 SDF SMILES Flexibase

37318572

Analogs

37797576
37797577

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)	2.22	6.94	-44.81	2	5	1	60	306.459	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	6.12	-11.61	1	5	0	56	305.451	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 153735
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 = 153735 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=153735&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": "153735"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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