ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52943789

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)	2.94	6.44	-55.81	3	5	1	68	304.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	4.71	-11.7	2	5	0	63	303.387	3	↓ MOL2 SDF SMILES Flexibase

22698876

Analogs

36233029

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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)	2.14	5.47	-14.4	1	7	0	91	318.358	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.63	-42.88	0	7	-1	97	317.35	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	8.19	-56.48	2	7	1	92	319.366	3	↓ MOL2 SDF SMILES Flexibase

22698882

Analogs

20830182
20830240

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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)	2.24	4.06	-10.62	1	5	0	54	303.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	5.93	-52.87	2	5	1	59	304.395	2	↓ MOL2 SDF SMILES Flexibase

22698884

Analogs

20830184
20830243

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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)	2.25	3.5	-11.35	1	6	0	64	333.413	4	↓ MOL2 SDF SMILES Flexibase

22698892

Analogs

15880198
21295257

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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	2.85	-15.62	1	7	0	83	380.495	4	↓ MOL2 SDF SMILES Flexibase

22698896

Analogs

23802535
20830253

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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)	2.10	5.25	-15.38	1	5	0	62	315.398	3	↓ MOL2 SDF SMILES Flexibase

22698903

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)	3.08	5.77	-10.3	1	4	0	45	341.358	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	8.5	-51.04	2	4	1	46	342.366	3	↓ MOL2 SDF SMILES Flexibase

22698905

Analogs

23802539

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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)	3.03	5.98	-8.64	1	4	0	45	301.415	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	8.72	-48.17	2	4	1	46	302.423	2	↓ MOL2 SDF SMILES Flexibase

22698914

Analogs

15880203
21294194

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Popular Name: methyl methyl

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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)	2.38	5.52	-13.05	1	6	0	72	331.397	4	↓ MOL2 SDF SMILES Flexibase

22698943

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)	2.96	6.71	-10.37	1	7	0	73	405.52	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	9.44	-51.92	2	7	1	74	406.528	8	↓ MOL2 SDF SMILES Flexibase

22698985

Analogs

15880199

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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	6.96	-19.4	1	7	0	83	450.63	9	↓ MOL2 SDF SMILES Flexibase

22698991

Analogs

15880097

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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)	4.14	7.84	-19.49	1	7	0	83	478.684	9	↓ MOL2 SDF SMILES Flexibase

22698995

Analogs

20830271
15880102

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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)	3.18	6.63	-19.46	1	7	0	83	446.598	9	↓ MOL2 SDF SMILES Flexibase

22699013

Analogs

20830328
15880149

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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)	3.75	8.63	-14.33	1	4	0	45	361.536	5	↓ MOL2 SDF SMILES Flexibase

22699027

Analogs

15880097

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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)	4.43	8.47	-19.21	1	7	0	83	492.711	9	↓ MOL2 SDF SMILES Flexibase

22699038

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)	3.04	7.35	-14.92	1	7	0	91	346.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.11	6.48	-38.37	0	7	-1	97	345.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	9.18	-53.24	2	7	1	95	347.42	4	↓ MOL2 SDF SMILES Flexibase

22699040

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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	7.33	-20.83	1	7	0	91	346.412	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	6.2	-46.03	0	7	-1	97	345.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.95	-55.7	2	7	1	95	347.42	4	↓ MOL2 SDF SMILES Flexibase

22761880

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Popular Name: tert-butyl tert-butyl

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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	7.06	-16.07	2	7	0	92	409.895	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	7.16	-113.15	0	7	-2	101	407.879	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	8.09	-46.49	1	7	-1	95	408.887	4	↓ MOL2 SDF SMILES Flexibase

24989390

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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)	2.36	4.68	-15.18	1	7	0	83	426.539	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.36	7.16	-49.34	2	7	1	84	427.547	6	↓ MOL2 SDF SMILES Flexibase

57972171

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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)	3.47	5.28	-7.52	1	5	0	54	372.277	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.02	-47.95	2	5	1	56	373.285	3	↓ MOL2 SDF SMILES Flexibase

14249488

Analogs

10693989

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Popular Name: tert-butyl tert-butyl

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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)	4.11	9.13	-12.78	1	6	0	72	427.448	5	↓ MOL2 SDF SMILES Flexibase

62666677

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)	2.50	6.01	-51.25	3	4	1	59	292.359	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.32	-8.02	2	4	0	54	291.351	2	↓ MOL2 SDF SMILES Flexibase

63008239

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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	5.45	-54.73	3	4	1	59	314.312	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	3.77	-8.62	2	4	0	54	313.304	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37607
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 = 37607 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37607&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": "37607"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was