ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69153711

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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)	1.18	3.26	-48.9	3	4	1	49	343.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.46	-6.17	2	4	0	45	342.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.56	-120.3	4	4	2	51	344.908	5	↓ MOL2 SDF SMILES Flexibase

69153712

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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)	1.18	3.34	-48.57	3	4	1	49	343.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.12	-5.63	2	4	0	45	342.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.61	-119.8	4	4	2	51	344.908	5	↓ MOL2 SDF SMILES Flexibase

69153714

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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)	1.18	3.24	-48.61	3	4	1	49	343.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	2.34	-6.1	2	4	0	45	342.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.55	-119.78	4	4	2	51	344.908	5	↓ MOL2 SDF SMILES Flexibase

69153716

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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)	1.18	3.21	-49.01	3	4	1	49	343.9	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.18	1.96	-5.15	2	4	0	45	342.892	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.18	5.51	-120.44	4	4	2	51	344.908	5	↓ MOL2 SDF SMILES Flexibase

37232323

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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)	1.56	5.92	-53.9	2	3	1	29	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.75	-6.73	1	3	0	24	310.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	7.03	-41.77	2	3	1	26	311.446	5	↓ MOL2 SDF SMILES Flexibase

37232324

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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)	1.56	5.92	-53.75	2	3	1	29	311.446	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	5.1	-6.56	1	3	0	24	310.438	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	7.37	-44.22	2	3	1	26	311.446	5	↓ MOL2 SDF SMILES Flexibase

37232327

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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)	2.10	6.38	-47.37	2	3	1	29	327.901	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.58	-4.28	1	3	0	24	326.893	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.84	-39.61	2	3	1	26	327.901	5	↓ MOL2 SDF SMILES Flexibase

37232328

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)	2.10	6.39	-47.4	2	3	1	29	327.901	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.21	-4.52	1	3	0	24	326.893	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.48	-37.06	2	3	1	26	327.901	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 293062
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 = 293062 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=293062&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": "293062"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results