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

69737501

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)	0.75	3.91	-34.67	1	5	1	43	265.381	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	1.61	-6.63	0	5	0	41	264.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	3.88	-37.07	1	5	1	43	265.381	6	↓ MOL2 SDF SMILES Flexibase

69738199

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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)	1.45	3.23	-37.23	2	5	1	54	293.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	0.92	-6.09	1	5	0	52	292.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.21	-37.01	2	5	1	54	293.435	5	↓ MOL2 SDF SMILES Flexibase

69738200

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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)	1.45	3.24	-38.01	2	5	1	54	293.435	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	0.98	-6.73	1	5	0	52	292.427	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.26	-37.98	2	5	1	54	293.435	5	↓ MOL2 SDF SMILES Flexibase

69892774

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)	1.08	4.36	-32.58	1	5	1	43	279.408	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	2.13	-6.51	0	5	0	41	278.4	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.08	4.39	-36.85	1	5	1	43	279.408	6	↓ MOL2 SDF SMILES Flexibase

69979491

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)	1.61	4.87	-34.52	1	5	1	43	293.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.72	-6.31	0	5	0	41	292.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	4.97	-34.76	1	5	1	43	293.435	7	↓ MOL2 SDF SMILES Flexibase

69979495

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)	1.61	4.98	-32.58	1	5	1	43	293.435	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.75	-6.35	0	5	0	41	292.427	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	5.03	-36.77	1	5	1	43	293.435	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 429537
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 = 429537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=429537&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": "429537"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results