ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41652194

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)	2.29	7.54	-11.47	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.89	-46.01	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41652200

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)	2.32	7.54	-8.93	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.89	-43.66	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41652206

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)	1.53	6.92	-14.05	0	4	0	52	252.273	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.53	7.28	-44.92	1	4	1	53	253.281	3	↓ MOL2 SDF SMILES Flexibase

41652212

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)	2.19	7.44	-9.09	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.79	-43.74	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

41652218

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)	1.96	7.6	-13.46	0	4	0	52	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.96	7.95	-44.88	1	4	1	53	267.308	3	↓ MOL2 SDF SMILES Flexibase

41652224

Analogs

19386121
3030039

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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	6.99	-8.51	0	4	0	52	270.263	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.35	-39.7	1	4	1	53	271.271	3	↓ MOL2 SDF SMILES Flexibase

41652229

Analogs

5423920
8226970

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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)	0.70	6.99	-9.53	0	4	0	52	270.263	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.70	7.36	-44.52	1	4	1	53	271.271	3	↓ MOL2 SDF SMILES Flexibase

41652235

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)	2.32	7.54	-8.09	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	7.89	-39.19	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

41663103

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)	1.93	7.25	-13.67	0	4	0	52	266.3	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	7.61	-43.74	1	4	1	53	267.308	3	↓ MOL2 SDF SMILES Flexibase

42074605

Analogs

4318197
11692648

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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)	2.33	7.9	-9.59	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.19	-41.28	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42076381

Analogs

4318197
11692648

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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)	2.33	7.76	-13.5	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.13	-44.44	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42076753

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)	1.56	6.24	-12.63	0	5	0	61	282.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.59	-41.72	1	5	1	62	283.307	4	↓ MOL2 SDF SMILES Flexibase

42077174

Analogs

5354218
4343249
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)	2.19	7.44	-8.28	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.19	7.8	-39.37	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

42079030

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)	1.44	7.31	-6.82	0	4	0	52	349.159	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.44	7.55	-36.01	1	4	1	53	350.167	3	↓ MOL2 SDF SMILES Flexibase

42100461

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)	2.29	7.24	-9.59	0	4	0	52	331.169	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	7.49	-35.85	1	4	1	53	332.177	3	↓ MOL2 SDF SMILES Flexibase

42101105

Analogs

22130260

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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)	2.33	8.23	-13.21	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.58	-44.02	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42102597

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)	1.56	6.22	-14.43	0	5	0	61	282.299	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	6.57	-47.52	1	5	1	62	283.307	4	↓ MOL2 SDF SMILES Flexibase

42105178

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)	2.42	8.36	-13.28	0	4	0	52	280.327	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.71	-44.94	1	4	1	53	281.335	4	↓ MOL2 SDF SMILES Flexibase

42108065

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)	2.33	7.91	-10.2	0	4	0	52	280.327	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	8.19	-41.29	1	4	1	53	281.335	3	↓ MOL2 SDF SMILES Flexibase

42111259

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	7.19	-9.86	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	7.51	-36	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

42114023

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)	0.79	6.97	-7.63	0	4	0	52	288.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.79	7.32	-36.41	1	4	1	53	289.261	3	↓ MOL2 SDF SMILES Flexibase

42116473

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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)	2.05	7.56	-11.23	0	4	0	52	284.29	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.05	7.92	-36.78	1	4	1	53	285.298	3	↓ MOL2 SDF SMILES Flexibase

42117930

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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)	2.69	7.86	-11.51	0	4	0	52	345.196	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	8.21	-44.51	1	4	1	53	346.204	3	↓ MOL2 SDF SMILES Flexibase

42118930

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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)	2.28	7.4	-9.94	0	4	0	52	304.708	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	7.76	-38.34	1	4	1	53	305.716	3	↓ MOL2 SDF SMILES Flexibase

42134858

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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)	1.76	7.06	-8.91	0	4	0	52	288.253	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.42	-44.01	1	4	1	53	289.261	3	↓ MOL2 SDF SMILES Flexibase

42135376

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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)	2.41	7.58	-7.28	0	4	0	52	349.159	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.41	7.94	-41.79	1	4	1	53	350.167	3	↓ MOL2 SDF SMILES Flexibase

42136129

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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	7.43	-11.73	0	4	0	52	286.718	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.16	7.78	-46.15	1	4	1	53	287.726	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 562241
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 = 562241 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562241&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": "562241"        

    });
</script>

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