ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41652517

Analogs

19966724
19966725
19967147

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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)	2.17	7.55	-15.13	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	8.01	-48.89	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41652524

Analogs

2941174

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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)	2.20	7.56	-12.42	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.02	-46.29	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41652530

Analogs

2268444

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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)	1.41	6.94	-13.38	0	4	0	52	252.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	7.39	-45.49	1	4	1	53	253.281	3	↓ MOL2 SDF SMILES Flexibase

41652536

Analogs

2488440

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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)	2.07	7.46	-12.58	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.91	-46.34	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

41652543

Analogs

4318197
4866971

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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)	1.84	7.61	-12.87	0	4	0	52	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	8.07	-45.4	1	4	1	53	267.308	3	↓ MOL2 SDF SMILES Flexibase

41652549

Analogs

3030039
19386121

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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	7	-10.71	0	4	0	52	270.263	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.55	7.46	-42.39	1	4	1	53	271.271	3	↓ MOL2 SDF SMILES Flexibase

41652556

Analogs

5423920

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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)	0.58	7	-13.15	0	4	0	52	270.263	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.58	7.46	-47.15	1	4	1	53	271.271	3	↓ MOL2 SDF SMILES Flexibase

41652562

Analogs

19967147
2480831

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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)	2.20	7.56	-10.21	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.20	8.02	-41.87	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41663109

Analogs

2860421
4318197

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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)	1.81	7.22	-12.63	0	4	0	52	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.81	7.68	-45.04	1	4	1	53	267.308	3	↓ MOL2 SDF SMILES Flexibase

42074611

Analogs

4318197
2860421

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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)	2.21	7.87	-12.13	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.33	-44.95	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42076386

Analogs

4318197
4866971

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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)	2.21	7.76	-12.53	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.22	-45.48	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42076758

Analogs

1631972
2700387

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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)	1.45	6.25	-11.84	0	5	0	61	282.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	6.71	-42.79	1	5	1	62	283.307	4	↓ MOL2 SDF SMILES Flexibase

42077181

Analogs

2898342

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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)	2.07	7.46	-10.44	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.07	7.91	-42.1	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

42079033

Analogs

3223834

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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)	1.32	7.25	-7.83	0	4	0	52	349.159	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	7.71	-38.93	1	4	1	53	350.167	3	↓ MOL2 SDF SMILES Flexibase

42100462

Analogs

29058364
29058244

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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)	2.17	7.2	-10.06	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.17	7.66	-39.34	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

42101107

Analogs

22130260
2268444

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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)	2.21	8.24	-12.4	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.7	-44.64	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42102600

Analogs

4832585

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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)	1.45	6.23	-14.11	0	5	0	61	282.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	6.69	-47.75	1	5	1	62	283.307	4	↓ MOL2 SDF SMILES Flexibase

42105182

Analogs

5425906
4318197

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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)	2.30	8.37	-12.71	0	4	0	52	280.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.30	8.83	-45.46	1	4	1	53	281.335	4	↓ MOL2 SDF SMILES Flexibase

42108068

Analogs

22130260
22130254

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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)	2.21	7.88	-12.64	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	8.34	-45	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42111262

Analogs

40487572
2488440

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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	7.21	-10.28	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.67	-39.53	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

42114026

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)	0.67	6.98	-8.56	0	4	0	52	288.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.67	7.44	-39.2	1	4	1	53	289.261	3	↓ MOL2 SDF SMILES Flexibase

42116476

Analogs

5423920
19615808

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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)	1.93	7.58	-9.76	0	4	0	52	284.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	8.03	-38.94	1	4	1	53	285.298	3	↓ MOL2 SDF SMILES Flexibase

42117932

Analogs

5234863
6809362
2553889

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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)	2.58	7.83	-11.25	0	4	0	52	345.196	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.58	8.28	-45.34	1	4	1	53	346.204	3	↓ MOL2 SDF SMILES Flexibase

42118931

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)	2.16	7.41	-10.96	0	4	0	52	304.708	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	7.87	-41.52	1	4	1	53	305.716	3	↓ MOL2 SDF SMILES Flexibase

42134859

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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)	1.64	7.07	-12.34	0	4	0	52	288.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.64	7.53	-46.18	1	4	1	53	289.261	3	↓ MOL2 SDF SMILES Flexibase

42135377

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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)	2.29	7.59	-10.27	0	4	0	52	349.159	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	8.05	-43.89	1	4	1	53	350.167	3	↓ MOL2 SDF SMILES Flexibase

42136130

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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	7.44	-15.36	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.04	7.9	-49.09	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562333
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 = 562333 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562333&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": "562333"        

    });
</script>

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