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

13684449

Analogs

41663550
41663749
41663886
41664022
41664211

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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)	3.33	6.82	-13.2	0	5	0	52	337.375	4	↓ MOL2 SDF SMILES Flexibase

41664433

Analogs

12442397
13690351
12442389

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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)	4.02	8.06	-11.43	0	4	0	43	321.376	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.02	11.05	-40.05	1	4	1	44	322.384	2	↓ MOL2 SDF SMILES Flexibase

41664439

Analogs

13690351
12442403
12442489

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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)	4.47	9.47	-11.08	0	4	0	43	335.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	11.98	-42.98	1	4	1	44	336.411	3	↓ MOL2 SDF SMILES Flexibase

41664581

Analogs

13684449
12442462
12442405

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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	7.24	-13.67	0	5	0	52	351.402	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.11	-43.04	1	5	1	53	352.41	4	↓ MOL2 SDF SMILES Flexibase

41664599

Analogs

12442387
12442391
13728954

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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)	4.40	8.47	-11.87	0	4	0	43	335.403	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.40	11.45	-40.41	1	4	1	44	336.411	2	↓ MOL2 SDF SMILES Flexibase

41664606

Analogs

12442387
12442405

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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	9.88	-11.53	0	4	0	43	349.43	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.85	12.4	-42.05	1	4	1	44	350.438	3	↓ MOL2 SDF SMILES Flexibase

41664764

Analogs

13684449
13735135
13722019

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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)	4.01	7.34	-12.7	0	5	0	52	371.82	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.22	-43.25	1	5	1	53	372.828	4	↓ MOL2 SDF SMILES Flexibase

41664782

Analogs

13722019
12442397

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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)	4.70	8.58	-10.93	0	4	0	43	355.821	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	11.57	-40.7	1	4	1	44	356.829	2	↓ MOL2 SDF SMILES Flexibase

41664788

Analogs

12442403
12442489
13722019

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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)	4.28	8.03	-12.1	0	5	0	52	385.847	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.28	10.89	-45.82	1	5	1	53	386.855	5	↓ MOL2 SDF SMILES Flexibase

41664794

Analogs

13722019
13735135
13690351

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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)	5.15	9.99	-10.6	0	4	0	43	369.848	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	12.5	-43.55	1	4	1	44	370.856	3	↓ MOL2 SDF SMILES Flexibase

41664946

Analogs

13721459
13728954
13684449

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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	7.76	-12.86	0	5	0	52	385.847	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.39	10.62	-43.36	1	5	1	53	386.855	4	↓ MOL2 SDF SMILES Flexibase

41664967

Analogs

13728954
12442387
12442391

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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)	5.08	9	-11.11	0	4	0	43	369.848	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.08	11.98	-40.78	1	4	1	44	370.856	2	↓ MOL2 SDF SMILES Flexibase

41664973

Analogs

12442405
12442407

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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)	4.66	8.44	-12.21	0	5	0	52	399.874	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	11.3	-45.93	1	5	1	53	400.882	5	↓ MOL2 SDF SMILES Flexibase

41664980

Analogs

13728954
13721459
12442387

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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)	5.53	10.4	-10.72	0	4	0	43	383.875	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.53	12.91	-42.49	1	4	1	44	384.883	3	↓ MOL2 SDF SMILES Flexibase

41665142

Analogs

13684449
12442393

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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)	3.39	6.12	-13.96	0	6	0	61	367.401	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	9	-43.99	1	6	1	62	368.409	5	↓ MOL2 SDF SMILES Flexibase

41665154

Analogs

12442403
12442489
12442409

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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)	3.66	6.81	-13.23	0	6	0	61	381.428	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.66	9.66	-46.42	1	6	1	62	382.436	6	↓ MOL2 SDF SMILES Flexibase

41665161

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)	4.53	8.77	-11.81	0	5	0	52	365.429	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	11.28	-43.08	1	5	1	53	366.437	4	↓ MOL2 SDF SMILES Flexibase

41665297

Analogs

13684449
12442407

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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)	3.77	6.54	-14.09	0	6	0	61	381.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.77	9.4	-44.17	1	6	1	62	382.436	5	↓ MOL2 SDF SMILES Flexibase

41665313

Analogs

12442391
12442387
12442397

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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)	4.46	7.77	-12.38	0	5	0	52	365.429	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.46	10.74	-41.59	1	5	1	53	366.437	3	↓ MOL2 SDF SMILES Flexibase

41665331

Analogs

12442391
12442407

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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)	4.91	9.2	-12.56	0	5	0	52	379.456	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.91	11.67	-44.43	1	5	1	53	380.464	4	↓ MOL2 SDF SMILES Flexibase

41665504

Analogs

30822689
13723193
13719704

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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)	3.67	7.28	-15.01	0	6	0	61	381.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	10.26	-44.74	1	6	1	62	382.436	4	↓ MOL2 SDF SMILES Flexibase

41665637

Analogs

12442393
22935525
12442411

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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)	3.36	6.46	-16.93	0	7	0	70	411.454	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.36	9.32	-47.46	1	7	1	72	412.462	6	↓ MOL2 SDF SMILES Flexibase

41665654

Analogs

13692461
12442411
12442391

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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)	4.05	7.69	-15.23	0	6	0	61	395.455	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	10.66	-44.87	1	6	1	62	396.463	4	↓ MOL2 SDF SMILES Flexibase

41665660

Analogs

13692461
12442411
13689681

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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)	4.50	9.12	-15.38	0	6	0	61	409.482	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	11.58	-47.82	1	6	1	62	410.49	5	↓ MOL2 SDF SMILES Flexibase

41665829

Analogs

13692004
12442395
13720637

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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)	4.06	6.71	-14.02	0	6	0	61	381.428	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	9.7	-42.48	1	6	1	62	382.436	4	↓ MOL2 SDF SMILES Flexibase

41665835

Analogs

13692004
12442395
12442413

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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)	3.65	6.16	-15.06	0	7	0	70	411.454	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	9.02	-47.54	1	7	1	72	412.462	7	↓ MOL2 SDF SMILES Flexibase

41665841

Analogs

13692004
12442395
13720637

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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)	4.51	8.12	-13.69	0	6	0	61	395.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	10.63	-44.15	1	6	1	62	396.463	5	↓ MOL2 SDF SMILES Flexibase

41665992

Analogs

12442413
12442399

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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)	3.38	5.46	-15.7	0	7	0	70	397.427	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	8.33	-44.45	1	7	1	72	398.435	6	↓ MOL2 SDF SMILES Flexibase

41666011

Analogs

32502125
12442413
12442399

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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)	4.51	8.11	-13.55	0	6	0	61	395.455	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.51	10.61	-44.68	1	6	1	62	396.463	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226557
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 = 226557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=226557&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": "226557"        

    });
</script>

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