ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

37075401

Analogs

13471336
4298698
4298697

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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)	3.78	10.54	-99.16	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.65	-32.7	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.56	-35.63	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

37075402

Analogs

13471336
4298698
4298697

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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)	3.78	10.64	-104.46	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.89	-32.29	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.33	-32.37	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

37075403

Analogs

13471336
4298698
4298697

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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)	3.78	10.13	-102.6	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.39	-33.45	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	7.85	-34.78	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

37075404

Analogs

13471336
4298698
4298697

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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)	3.78	10.47	-102.87	3	2	2	21	274.452	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	9.71	-33.06	2	2	1	16	273.444	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.78	8.15	-34.91	2	2	1	20	273.444	4	↓ MOL2 SDF SMILES Flexibase

37236727

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)	4.09	10.51	-32.33	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	11.41	-104.74	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

37236729

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)	4.09	10.28	-31.56	2	2	1	16	287.471	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.09	11.39	-104.78	3	2	2	21	288.479	5	↓ MOL2 SDF SMILES Flexibase

37236817

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)	3.81	9.88	-34.27	2	2	1	16	291.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.79	-111.37	3	2	2	21	292.442	5	↓ MOL2 SDF SMILES Flexibase

37236819

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)	3.81	9.69	-35.48	2	2	1	16	291.434	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	10.81	-111.29	3	2	2	21	292.442	5	↓ MOL2 SDF SMILES Flexibase

37236876

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)	4.30	10.72	-33.79	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.63	-106.7	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

37236878

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)	4.30	10.52	-34.94	2	2	1	16	287.471	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.30	11.64	-106.64	3	2	2	21	288.479	6	↓ MOL2 SDF SMILES Flexibase

37236967

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)	4.01	10.1	-36.25	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	11.01	-113.29	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase

37236969

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)	4.01	9.9	-37.5	2	2	1	16	291.434	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	11.03	-113.23	3	2	2	21	292.442	6	↓ MOL2 SDF SMILES Flexibase

37303838

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)	3.13	8.26	-38.57	2	2	1	20	269.412	5	↓ MOL2 SDF SMILES Flexibase

37303840

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)	3.13	8.49	-38.46	2	2	1	20	269.412	5	↓ MOL2 SDF SMILES Flexibase

37303850

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)	2.25	5.74	-48.57	4	4	1	63	274.388	4	↓ MOL2 SDF SMILES Flexibase

37303852

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)	2.25	5.93	-48.36	4	4	1	63	274.388	4	↓ MOL2 SDF SMILES Flexibase

37318014

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)	2.49	8.54	-53.14	2	3	1	37	291.39	4	↓ MOL2 SDF SMILES Flexibase

37318015

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)	2.49	8.55	-52.93	2	3	1	37	291.39	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 135678
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 = 135678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=135678&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": "135678"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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