ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35016615

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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)	3.28	7.62	-11.3	2	4	0	50	361.286	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	6.54	-35.12	1	4	-1	57	360.278	4	↓ MOL2 SDF SMILES Flexibase

35016619

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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)	2.63	7.08	-12	2	4	0	50	300.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6	-36.16	1	4	-1	57	299.372	4	↓ MOL2 SDF SMILES Flexibase

35016636

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35016638

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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)	2.71	7.61	-11.19	2	4	0	50	296.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	6.57	-35.73	1	4	-1	57	295.409	4	↓ MOL2 SDF SMILES Flexibase

35016638

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35016636

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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)	2.71	7.63	-11.2	2	4	0	50	296.417	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	6.58	-35.9	1	4	-1	57	295.409	4	↓ MOL2 SDF SMILES Flexibase

35016646

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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)	1.52	6.46	-12.46	2	4	0	50	268.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	5.16	-34.97	1	4	-1	57	267.355	4	↓ MOL2 SDF SMILES Flexibase

35016712

Analogs

35016714

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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)	3.26	8.17	-10.71	2	4	0	50	350.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.21	-36.34	1	4	-1	51	349.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.22	-103.87	0	4	-2	57	348.371	5	↓ MOL2 SDF SMILES Flexibase

35016714

Analogs

35016712

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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)	3.26	8.17	-10.58	2	4	0	50	350.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.21	-36.29	1	4	-1	51	349.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	6.23	-99.81	0	4	-2	57	348.371	5	↓ MOL2 SDF SMILES Flexibase

35016753

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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)	2.43	7.91	-17.38	2	7	0	96	327.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	6.83	-38.19	1	7	-1	103	326.379	5	↓ MOL2 SDF SMILES Flexibase

35016805

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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)	2.33	6.33	-12.25	2	5	0	60	312.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	5.25	-36.54	1	5	-1	66	311.408	5	↓ MOL2 SDF SMILES Flexibase

35016925

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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)	2.78	7.07	-11.27	2	4	0	50	318.37	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.99	-33.25	1	4	-1	57	317.362	4	↓ MOL2 SDF SMILES Flexibase

35016998

Analogs

35017000

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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)	1.70	4.45	-11.18	3	5	0	71	312.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.35	-35.57	2	5	-1	77	311.408	5	↓ MOL2 SDF SMILES Flexibase

35017000

Analogs

35016998

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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)	1.70	4.45	-11.25	3	5	0	71	312.416	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.35	-35.65	2	5	-1	77	311.408	5	↓ MOL2 SDF SMILES Flexibase

35017014

Analogs

35017016
35017018
35017020

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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)	3.00	5.3	-11.33	3	5	0	71	405.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.49	-38.23	2	5	-1	77	404.331	5	↓ MOL2 SDF SMILES Flexibase

35017016

Analogs

35017018
35017020
35017014

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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)	3.00	5.68	-11.45	3	5	0	71	405.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.61	-38.4	2	5	-1	77	404.331	5	↓ MOL2 SDF SMILES Flexibase

35017018

Analogs

35017020
35017014
35017016

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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)	3.00	5.8	-11.5	3	5	0	71	405.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.73	-36.46	2	5	-1	77	404.331	5	↓ MOL2 SDF SMILES Flexibase

35017020

Analogs

35017014
35017016
35017018

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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)	3.00	5.63	-11.78	3	5	0	71	405.339	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	4.56	-36.94	2	5	-1	77	404.331	5	↓ MOL2 SDF SMILES Flexibase

35017030

Analogs

35017032

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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)	2.63	5.12	-11.3	3	5	0	71	391.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.01	-36.07	2	5	-1	77	390.304	5	↓ MOL2 SDF SMILES Flexibase

35017032

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35017030

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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)	2.63	5.12	-11.69	3	5	0	71	391.312	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	4.01	-36.54	2	5	-1	77	390.304	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14746
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 = 14746 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14746&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": "14746"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results