ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

59211347

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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)	-5.15	-0.23	-50.88	6	10	1	161	363.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.05	-1.53	-54.19	5	10	0	165	362.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.15	0.28	-105.53	7	10	2	162	364.406	5	↓ MOL2 SDF SMILES Flexibase

59211348

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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)	-5.15	-0.96	-48.22	6	10	1	161	363.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.05	-0.59	-53.44	5	10	0	165	362.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.15	-0.53	-101.5	7	10	2	162	364.406	5	↓ MOL2 SDF SMILES Flexibase

59211349

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)	-5.15	-0.39	-56.47	6	10	1	161	363.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.05	-2.75	-40.67	5	10	0	165	362.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.15	0.04	-114.12	7	10	2	162	364.406	5	↓ MOL2 SDF SMILES Flexibase

59211350

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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)	-5.15	-2.39	-46.94	6	10	1	161	363.398	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.05	-2.1	-43.68	5	10	0	165	362.39	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.15	-1.92	-95.41	7	10	2	162	364.406	5	↓ MOL2 SDF SMILES Flexibase

59211361

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)	-5.39	-2.03	-52.94	6	11	1	172	379.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.31	-3.4	-32.2	5	11	0	176	378.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.39	-1.59	-104.29	7	11	2	174	380.405	6	↓ MOL2 SDF SMILES Flexibase

59211362

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)	-5.39	-2.38	-47.91	6	11	1	172	379.397	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-5.31	-3.73	-45.35	5	11	0	176	378.389	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.39	-1.95	-100.49	7	11	2	174	380.405	6	↓ MOL2 SDF SMILES Flexibase

59211389

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)	-5.01	-0.18	-52.92	6	10	1	161	377.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.89	-1.27	-49.47	5	10	0	165	376.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.01	0.33	-107.58	7	10	2	162	378.433	5	↓ MOL2 SDF SMILES Flexibase

59211391

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)	-5.01	-2.07	-45.07	6	10	1	161	377.425	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.89	-1.93	-43.17	5	10	0	165	376.417	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-5.01	-1.56	-93.11	7	10	2	162	378.433	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 194681
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 = 194681 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=194681&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": "194681"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results