ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41550666

Analogs

41550670
41550673

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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)	4.11	9.91	-13.93	1	7	0	94	401.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.87	-46.64	0	7	-1	101	400.48	8	↓ MOL2 SDF SMILES Flexibase

41550670

Analogs

41550673
41550666

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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)	4.11	9.94	-14.27	1	7	0	94	401.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.17	8.91	-47.88	0	7	-1	101	400.48	8	↓ MOL2 SDF SMILES Flexibase

41550699

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)	2.62	7.73	-14.31	1	7	0	94	359.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.72	-46.45	0	7	-1	101	358.399	5	↓ MOL2 SDF SMILES Flexibase

41550725

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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)	1.58	4.98	-15.51	1	7	0	94	303.299	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.65	3.99	-44.4	0	7	-1	101	302.291	3	↓ MOL2 SDF SMILES Flexibase

41550728

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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)	1.30	5.73	-15.3	1	7	0	94	317.326	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.36	4.71	-46.2	0	7	-1	101	316.318	3	↓ MOL2 SDF SMILES Flexibase

41550731

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)	1.87	6.48	-14.71	1	7	0	94	331.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	5.47	-46.16	0	7	-1	101	330.345	4	↓ MOL2 SDF SMILES Flexibase

41550740

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)	2.37	7.25	-14.37	1	7	0	94	345.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	6.24	-45.92	0	7	-1	101	344.372	5	↓ MOL2 SDF SMILES Flexibase

41551075

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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)	3.74	8.52	-13.29	1	7	0	94	391.474	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.63	-43.03	0	7	-1	101	390.466	7	↓ MOL2 SDF SMILES Flexibase

41551595

Analogs

41551598
41551601
41643607
41643609
41643611

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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)	4.84	11.5	-13.35	1	7	0	94	429.542	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	10.44	-46.06	0	7	-1	101	428.534	9	↓ MOL2 SDF SMILES Flexibase

41551598

Analogs

41551601
41643607
41643609
41643611
41551595

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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)	4.84	11.51	-13.7	1	7	0	94	429.542	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.91	10.46	-47.35	0	7	-1	101	428.534	9	↓ MOL2 SDF SMILES Flexibase

41551635

Analogs

41643625

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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)	3.35	9.4	-13.76	1	7	0	94	387.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.28	-45.93	0	7	-1	101	386.453	6	↓ MOL2 SDF SMILES Flexibase

41551682

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)	2.32	6.57	-14.94	1	7	0	94	331.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.59	-43.74	0	7	-1	101	330.345	4	↓ MOL2 SDF SMILES Flexibase

41551685

Analogs

41643642

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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)	2.04	7.29	-14.8	1	7	0	94	345.38	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	6.27	-45.63	0	7	-1	101	344.372	4	↓ MOL2 SDF SMILES Flexibase

41551688

Analogs

41643644

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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)	2.61	8.04	-14.27	1	7	0	94	359.407	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.02	-45.55	0	7	-1	101	358.399	5	↓ MOL2 SDF SMILES Flexibase

41551697

Analogs

41643650

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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)	3.11	8.84	-13.77	1	7	0	94	373.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.18	7.79	-45.27	0	7	-1	101	372.426	6	↓ MOL2 SDF SMILES Flexibase

41552114

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)	4.48	10.09	-12.82	1	7	0	94	419.528	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.2	-42.45	0	7	-1	101	418.52	8	↓ MOL2 SDF SMILES Flexibase

41643607

Analogs

41551595
41551598
41551601

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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)	4.48	10.84	-13.58	1	7	0	94	415.515	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.81	-46.15	0	7	-1	101	414.507	9	↓ MOL2 SDF SMILES Flexibase

41643609

Analogs

41551595
41551598
41551601

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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)	4.48	10.87	-13.96	1	7	0	94	415.515	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	9.82	-47.45	0	7	-1	101	414.507	9	↓ MOL2 SDF SMILES Flexibase

41643625

Analogs

41551635

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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)	2.99	8.76	-13.96	1	7	0	94	373.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	7.66	-46.06	0	7	-1	101	372.426	6	↓ MOL2 SDF SMILES Flexibase

41643640

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)	1.96	5.91	-15.27	1	7	0	94	317.326	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.9	-43.95	0	7	-1	101	316.318	4	↓ MOL2 SDF SMILES Flexibase

41643642

Analogs

41551685

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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)	1.67	6.65	-14.99	1	7	0	94	331.353	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.63	-45.83	0	7	-1	101	330.345	4	↓ MOL2 SDF SMILES Flexibase

41643644

Analogs

41551688

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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)	2.24	7.41	-14.45	1	7	0	94	345.38	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.39	-45.72	0	7	-1	101	344.372	5	↓ MOL2 SDF SMILES Flexibase

41643650

Analogs

41551697

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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)	2.75	8.18	-14.04	1	7	0	94	359.407	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	7.15	-45.48	0	7	-1	101	358.399	6	↓ MOL2 SDF SMILES Flexibase

41643868

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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)	4.12	9.44	-12.99	1	7	0	94	405.501	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.18	8.55	-42.62	0	7	-1	101	404.493	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 547327
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 = 547327 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=547327&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": "547327"        

    });
</script>

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