ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

52045903

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)	-1.18	10.11	-26.21	3	3	1	41	246.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	9.75	-5.65	2	3	0	42	245.37	3	↓ MOL2 SDF SMILES Flexibase

52045962

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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)	-0.95	10.11	-26.24	3	3	1	41	246.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	9.74	-5.48	2	3	0	42	245.37	3	↓ MOL2 SDF SMILES Flexibase

52045984

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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)	-0.50	11.01	-26	3	3	1	41	260.405	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.72	10.62	-5.82	2	3	0	42	259.397	4	↓ MOL2 SDF SMILES Flexibase

52046205

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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)	-0.71	10.14	-25.44	3	3	1	41	246.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	9.73	-5.36	2	3	0	42	245.37	3	↓ MOL2 SDF SMILES Flexibase

52046207

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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)	-0.71	10.8	-25.32	3	3	1	41	246.378	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	10.29	-5.53	2	3	0	42	245.37	3	↓ MOL2 SDF SMILES Flexibase

13683010

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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)	3.62	6.36	-16.92	2	5	0	63	355.529	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.94	6.72	-16.89	2	5	0	61	355.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	5.81	-46.71	1	5	-1	62	354.521	5	↓ MOL2 SDF SMILES Flexibase

13683254

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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)	2.54	5.72	-20.76	2	5	0	61	341.502	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.81	-45.61	1	5	-1	62	340.494	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	5.28	-44.57	1	5	-1	62	340.494	5	↓ MOL2 SDF SMILES Flexibase

13683932

Analogs

39125097
6330241

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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)	4.85	9.64	-9.36	1	2	0	17	276.449	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.81	10.79	-10.34	1	2	0	15	276.449	5	↓ MOL2 SDF SMILES Flexibase

13683941

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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)	3.30	6.13	-13.73	3	3	0	46	332.441	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.63	5.65	-16.19	3	3	0	44	332.441	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.61	-43.85	2	3	-1	45	331.433	5	↓ MOL2 SDF SMILES Flexibase

13684280

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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)	5.46	9.91	-5.55	2	2	0	26	317.285	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.78	9.95	-6.6	2	2	0	24	317.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	9.65	-35.02	1	2	-1	24	316.277	3	↓ MOL2 SDF SMILES Flexibase

13684284

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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)	5.46	9.61	-5.22	2	2	0	26	317.285	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.78	9.64	-6.99	2	2	0	24	317.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	9.78	-37.87	1	2	-1	24	316.277	3	↓ MOL2 SDF SMILES Flexibase

13684288

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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)	4.78	9.65	-7.19	2	2	0	24	317.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	9.35	-35.09	1	2	-1	24	316.277	3	↓ MOL2 SDF SMILES Flexibase

13684292

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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)	4.78	9.96	-6.74	2	2	0	24	317.285	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.46	10.09	-38.19	1	2	-1	24	316.277	3	↓ MOL2 SDF SMILES Flexibase

13684321

Analogs

16238189
16238190
6541172

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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)	4.92	9.96	-8.33	2	2	0	26	276.449	4	↓ MOL2 SDF SMILES Flexibase

13684927

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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)	4.83	8.88	-9.04	2	2	0	26	302.365	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.15	8.74	-10.69	2	2	0	24	302.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.83	8.35	-35.58	1	2	-1	24	301.357	4	↓ MOL2 SDF SMILES Flexibase

13684938

Analogs

16238189
16238190
6541172

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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)	5.59	10.53	-8.26	2	2	0	26	290.476	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.91	10.54	-9.61	2	2	0	24	290.476	5	↓ MOL2 SDF SMILES Flexibase

13684950

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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)	4.32	8.52	-7.87	2	2	0	26	280.462	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 21476
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 = 21476 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=21476&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": "21476"        

    });
</script>

ZINC 12

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SQL Query Was

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