ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41510454

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)	3.74	7.44	-40.75	2	4	1	51	301.341	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.74	5.3	-14.33	1	4	0	49	300.333	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.74	8.36	-26.69	1	4	0	54	300.333	4	↓ MOL2 SDF SMILES Flexibase

41510466

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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)	3.63	7.12	-38.96	2	5	1	60	313.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.63	4.61	-12.84	1	5	0	59	312.369	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	7.68	-26.75	1	5	0	63	312.369	5	↓ MOL2 SDF SMILES Flexibase

41510470

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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	7.76	-37.66	2	4	1	51	283.351	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	5.25	-10.86	1	4	0	49	282.343	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.17	-26.04	1	4	0	54	282.343	4	↓ MOL2 SDF SMILES Flexibase

41510740

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41514726

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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)	4.49	9	-38.25	2	4	1	51	329.395	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.49	9.65	-24.82	1	4	0	54	328.387	6	↓ MOL2 SDF SMILES Flexibase

41510752

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41514735

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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)	4.39	8.43	-36.95	2	5	1	60	341.431	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.39	9.01	-24.33	1	5	0	63	340.423	7	↓ MOL2 SDF SMILES Flexibase

41510760

Analogs

41514741

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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)	4.38	9.07	-35.59	2	4	1	51	311.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.65	-22.5	1	4	0	54	310.397	6	↓ MOL2 SDF SMILES Flexibase

41510764

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41514743

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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)	5.05	9.59	-36.53	2	4	1	51	345.85	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.05	10.13	-23.06	1	4	0	54	344.842	6	↓ MOL2 SDF SMILES Flexibase

41513731

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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)	5.99	11.7	-38.13	2	4	1	51	385.503	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.99	12.54	-22.84	1	4	0	54	384.495	8	↓ MOL2 SDF SMILES Flexibase

41513740

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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)	5.88	11.27	-37.16	2	5	1	60	397.539	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.88	11.67	-23.13	1	5	0	63	396.531	9	↓ MOL2 SDF SMILES Flexibase

41513746

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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)	5.87	11.73	-35.61	2	4	1	51	367.513	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.87	12.31	-21.34	1	4	0	54	366.505	8	↓ MOL2 SDF SMILES Flexibase

41513749

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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)	6.55	12.33	-36.89	2	4	1	51	401.958	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.55	12.83	-21.15	1	4	0	54	400.95	8	↓ MOL2 SDF SMILES Flexibase

41584084

Analogs

41584227
41513471

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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)	5.18	9.63	-40.62	2	4	1	51	343.422	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	10.4	-25.73	1	4	0	54	342.414	7	↓ MOL2 SDF SMILES Flexibase

41584087

Analogs

41584230
41513480

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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)	5.07	8.94	-39.15	2	5	1	60	355.458	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.07	9.71	-25.88	1	5	0	63	354.45	8	↓ MOL2 SDF SMILES Flexibase

41584089

Analogs

41584232
41513486

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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)	5.06	9.59	-37.89	2	4	1	51	325.432	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.06	10.36	-24.2	1	4	0	54	324.424	7	↓ MOL2 SDF SMILES Flexibase

41584090

Analogs

41584233
41513488

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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)	5.74	10.11	-38.8	2	4	1	51	359.877	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.74	10.87	-24.18	1	4	0	54	358.869	7	↓ MOL2 SDF SMILES Flexibase

41584227

Analogs

41584084

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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)	6.62	12.15	-40.54	2	4	1	51	385.503	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.62	12.71	-24.52	1	4	0	54	384.495	10	↓ MOL2 SDF SMILES Flexibase

41584230

Analogs

41584087

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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)	6.51	11.47	-38.9	2	5	1	60	397.539	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.51	12.06	-23.93	1	5	0	63	396.531	11	↓ MOL2 SDF SMILES Flexibase

41584232

Analogs

41584089

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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)	6.50	12.11	-37.65	2	4	1	51	367.513	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.50	12.7	-22.34	1	4	0	54	366.505	10	↓ MOL2 SDF SMILES Flexibase

41584233

Analogs

41584090

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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)	7.18	12.63	-38.59	2	4	1	51	401.958	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.18	13.22	-22.09	1	4	0	54	400.95	10	↓ MOL2 SDF SMILES Flexibase

41584351

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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)	3.71	5.11	-17.53	1	6	0	68	388.439	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	5.77	-48.85	0	6	-1	71	387.431	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.71	7.43	-41.92	2	6	1	69	389.447	10	↓ MOL2 SDF SMILES Flexibase

41584354

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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)	3.60	4.82	-13.59	1	7	0	77	400.475	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.23	-43.99	0	7	-1	80	399.467	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	6.74	-40.26	2	7	1	78	401.483	11	↓ MOL2 SDF SMILES Flexibase

41584356

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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)	3.59	5.06	-14.21	1	6	0	68	370.449	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	5.72	-46.85	0	6	-1	71	369.441	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	7.38	-38.95	2	6	1	69	371.457	10	↓ MOL2 SDF SMILES Flexibase

41584357

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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)	4.27	5.97	-12.12	1	6	0	68	404.894	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.39	-40.84	0	6	-1	71	403.886	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	7.8	-40.02	2	6	1	69	405.902	10	↓ MOL2 SDF SMILES Flexibase

41584487

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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)	5.50	10.59	-38.96	2	4	1	51	357.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.50	11.16	-24.41	1	4	0	54	356.441	8	↓ MOL2 SDF SMILES Flexibase

41584490

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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)	5.39	9.91	-37.35	2	5	1	60	369.485	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.39	10.5	-23.94	1	5	0	63	368.477	9	↓ MOL2 SDF SMILES Flexibase

41584492

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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)	5.38	10.55	-36.11	2	4	1	51	339.459	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.38	11.11	-22.83	1	4	0	54	338.451	8	↓ MOL2 SDF SMILES Flexibase

41584493

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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)	6.06	11.07	-37.11	2	4	1	51	373.904	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.06	11.66	-22	1	4	0	54	372.896	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 537470
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 = 537470 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=537470&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": "537470"        

    });
</script>

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