ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

20120594

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)	1.77	4.3	-41.62	2	3	1	29	255.407	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.19	-119.95	3	3	2	30	256.415	5	↓ MOL2 SDF SMILES Flexibase

20120766

Analogs

45664438
45664440

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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)	2.77	6.73	-39.45	2	3	1	29	297.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	8.62	-120.28	3	3	2	30	298.496	5	↓ MOL2 SDF SMILES Flexibase

20120767

Analogs

21805408
21805411
21809139
21809142
21809144

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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)	2.77	6.69	-39.37	2	3	1	29	297.488	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	8.58	-122.22	3	3	2	30	298.496	5	↓ MOL2 SDF SMILES Flexibase

36099164

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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)	1.28	1.46	-5.64	1	5	0	45	342.505	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.69	-39.51	2	5	1	46	343.513	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.73	-40.03	2	5	1	46	343.513	10	↓ MOL2 SDF SMILES Flexibase

36099166

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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)	1.28	1.67	-5.38	1	5	0	45	342.505	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.68	-39.21	2	5	1	46	343.513	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.93	-39.6	2	5	1	46	343.513	10	↓ MOL2 SDF SMILES Flexibase

36099171

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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)	2.00	2.08	-3.97	1	4	0	36	312.479	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.32	-37.99	2	4	1	37	313.487	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.35	-37.82	2	4	1	37	313.487	9	↓ MOL2 SDF SMILES Flexibase

36099173

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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)	2.00	2.28	-3.65	1	4	0	36	312.479	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	4.29	-37.64	2	4	1	37	313.487	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	4.54	-37.29	2	4	1	37	313.487	9	↓ MOL2 SDF SMILES Flexibase

36099179

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)	1.44	1.3	-4.08	1	4	0	36	298.452	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	3.54	-37.58	2	4	1	37	299.46	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	3.94	-37.53	2	4	1	37	299.46	8	↓ MOL2 SDF SMILES Flexibase

36099181

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)	1.44	1.5	-3.71	1	4	0	36	298.452	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.44	3.51	-37.18	2	4	1	37	299.46	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	3.82	-37.57	2	4	1	37	299.46	8	↓ MOL2 SDF SMILES Flexibase

36099183

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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)	1.98	2.64	-4.21	1	4	0	36	324.49	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.88	-39.07	2	4	1	37	325.498	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	4.91	-38.13	2	4	1	37	325.498	10	↓ MOL2 SDF SMILES Flexibase

36099185

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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)	1.98	2.84	-3.81	1	4	0	36	324.49	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	4.85	-38.75	2	4	1	37	325.498	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.98	5.1	-37.72	2	4	1	37	325.498	10	↓ MOL2 SDF SMILES Flexibase

36099187

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)	1.19	1.29	-5.96	1	5	0	45	340.489	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.52	-40.19	2	5	1	46	341.497	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.56	-40.45	2	5	1	46	341.497	11	↓ MOL2 SDF SMILES Flexibase

36099189

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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)	1.19	1.49	-5.72	1	5	0	45	340.489	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.19	3.5	-39.83	2	5	1	46	341.497	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.19	3.75	-40.05	2	5	1	46	341.497	11	↓ MOL2 SDF SMILES Flexibase

36115501

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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)	1.38	1.13	-4.3	1	4	0	36	298.452	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	3.57	-35.26	2	4	1	37	299.46	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	4.4	-37.84	2	4	1	37	299.46	7	↓ MOL2 SDF SMILES Flexibase

36115502

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)	1.65	2.57	-3.67	1	4	0	36	310.463	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.23	-36.26	2	4	1	37	311.471	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.18	-38.08	2	4	1	37	311.471	8	↓ MOL2 SDF SMILES Flexibase

36115503

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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)	1.65	2.76	-3.39	1	4	0	36	310.463	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.22	-35.9	2	4	1	37	311.471	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	5.07	-38	2	4	1	37	311.471	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23303
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 = 23303 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23303&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": "23303"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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Embed Link to Results