ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

36874193

Analogs

36874236
34929379

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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)	3.02	8.2	-48.6	3	3	1	45	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.02	8.62	-97.54	4	3	2	47	271.408	3	↓ MOL2 SDF SMILES Flexibase

36874194

Analogs

34929379

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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)	2.34	7.51	-49.18	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.93	-97.58	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36874200

Analogs

36874214
20271294
20271296
23581080

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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)	1.66	5.65	-51.43	3	4	1	55	276.335	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	6.07	-104.9	4	4	2	56	277.343	3	↓ MOL2 SDF SMILES Flexibase

36874203

Analogs

36874236
34929379

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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	7.72	-48.8	3	3	1	45	256.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	8.15	-97.49	4	3	2	47	257.381	3	↓ MOL2 SDF SMILES Flexibase

36874207

Analogs

34929379

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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)	2.19	6.79	-49.23	3	3	1	45	262.764	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.21	-101.83	4	3	2	47	263.772	2	↓ MOL2 SDF SMILES Flexibase

36874214

Analogs

36874215
36874240
36874249
36874266
36874268

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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	6.39	-50.63	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.83	-107.28	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.81	-106.92	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36874215

Analogs

36874214
34929379

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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	6.32	-47.97	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.77	6.9	-99.93	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36874216

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)	1.94	6.64	-50.22	3	4	1	55	272.372	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.74	-94.66	4	4	2	56	273.38	3	↓ MOL2 SDF SMILES Flexibase

36874217

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)	2.45	7.3	-49.8	3	4	1	55	286.399	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	7.72	-100.11	4	4	2	56	287.407	5	↓ MOL2 SDF SMILES Flexibase

36874223

Analogs

36874236
34929379

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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)	3.22	8.6	-48.53	3	3	1	45	284.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	9.03	-97.56	4	3	2	47	285.435	3	↓ MOL2 SDF SMILES Flexibase

36874224

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)	1.55	5.25	-50.82	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.37	-95.07	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36874226

Analogs

36874236
34929379
36874191

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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	8.23	-48.37	3	3	1	45	270.4	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	8.56	-97.64	4	3	2	47	271.408	2	↓ MOL2 SDF SMILES Flexibase

36874227

Analogs

36874236
34929379

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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)	2.81	8.97	-48.38	3	3	1	45	284.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	9.39	-97.5	4	3	2	47	285.435	4	↓ MOL2 SDF SMILES Flexibase

36874230

Analogs

36874236
34929379
36874191

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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)	2.34	8.11	-48.58	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	7.71	-97.37	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36874232

Analogs

34929379

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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)	2.31	7.12	-49.85	3	4	1	55	286.399	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	7.54	-100.11	4	4	2	56	287.407	4	↓ MOL2 SDF SMILES Flexibase

36874235

Analogs

19790086

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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)	1.55	5.26	-51.75	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	5.38	-97.4	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

36874238

Analogs

20912240
20912244

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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	5.96	-50.32	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	6.08	-94.34	4	4	2	56	259.353	3	↓ MOL2 SDF SMILES Flexibase

36874240

Analogs

36874214
34929379

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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)	1.68	6.34	-49.84	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.68	6.32	-49.21	3	3	1	45	246.309	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	6.78	-102.76	4	3	2	47	247.317	2	↓ MOL2 SDF SMILES Flexibase

36874242

Analogs

34929379
36874236

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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)	2.34	8.11	-48.66	3	3	1	45	256.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	8.14	-97.54	4	3	2	47	257.381	2	↓ MOL2 SDF SMILES Flexibase

36874248

Analogs

34929379
36874236

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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)	2.82	8.49	-48.62	3	3	1	45	270.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	8.93	-97.56	4	3	2	47	271.408	4	↓ MOL2 SDF SMILES Flexibase

36874249

Analogs

36874214

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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	6.57	-50.18	3	3	1	45	264.299	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	6.73	-97.66	4	3	2	47	265.307	2	↓ MOL2 SDF SMILES Flexibase

36874256

Analogs

32558401
20778654

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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)	1.54	5.58	-51.45	3	4	1	55	258.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	5.99	-98.91	4	4	2	56	259.353	3	↓ MOL2 SDF SMILES Flexibase

36874257

Analogs

34929379

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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)	1.94	6.5	-50.01	3	4	1	55	272.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	6.92	-100.21	4	4	2	56	273.38	4	↓ MOL2 SDF SMILES Flexibase

36874259

Analogs

34929379
36874236

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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	6.96	-48.98	3	3	1	45	242.346	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	7.38	-97.4	4	3	2	47	243.354	2	↓ MOL2 SDF SMILES Flexibase

36874260

Analogs

34929379
36874236

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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	6.9	-49.29	3	3	1	45	307.215	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.32	-102.17	4	3	2	47	308.223	2	↓ MOL2 SDF SMILES Flexibase

36874267

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)	1.16	5.48	-53.56	3	5	1	64	288.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	5.9	-105.28	4	5	2	65	289.379	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38369
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 = 38369 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38369&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": "38369"        

    });
</script>

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