ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12536162

Analogs

12536164
12536165
13649474
13649476

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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)	3.30	7.72	-12.5	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.8	-42.5	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

12536164

Analogs

12536165
13649474
13649476
12536162

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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)	3.29	7.53	-14.19	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	7.62	-41.67	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

12536165

Analogs

13649474
13649476
12536162
12536164

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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)	3.30	7.63	-12.81	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.71	-43.5	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

13669104

Analogs

39563783

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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)	3.06	8.21	-14.7	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

13669105

Analogs

39563783

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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)	3.06	8.21	-16.34	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

13669741

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)	3.74	8.76	-14.22	0	5	0	58	406.935	4	↓ MOL2 SDF SMILES Flexibase

13669742

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)	3.74	8.69	-12.86	0	5	0	58	406.935	4	↓ MOL2 SDF SMILES Flexibase

13672073

Analogs

25058120

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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)	2.31	6.85	-17.23	1	7	0	93	402.472	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	6.92	-46.66	0	7	-1	95	401.464	6	↓ MOL2 SDF SMILES Flexibase

13672167

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)	2.71	7.43	-17.06	0	7	0	76	432.542	6	↓ MOL2 SDF SMILES Flexibase

13672169

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)	2.71	7.36	-16.19	0	7	0	76	432.542	6	↓ MOL2 SDF SMILES Flexibase

57996004

Analogs

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Popular Name: ethyl ethyl

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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)	4.63	5.76	-18.6	2	8	0	105	463.531	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.63	5.8	-45.8	1	8	-1	107	462.523	7	↓ MOL2 SDF SMILES Flexibase

13674447

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)	3.87	9.95	-14.85	0	5	0	58	432.611	6	↓ MOL2 SDF SMILES Flexibase

13674449

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)	3.87	9.9	-13.59	0	5	0	58	432.611	6	↓ MOL2 SDF SMILES Flexibase

13675283

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)	3.51	8.89	-14.45	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13675285

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)	3.51	8.83	-13.37	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13675536

Analogs

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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)	2.20	7.47	-21.94	0	9	0	102	476.551	8	↓ MOL2 SDF SMILES Flexibase

13678481

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	7.04	-12.52	1	5	0	66	358.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.96	7.12	-41.9	0	5	-1	69	357.455	4	↓ MOL2 SDF SMILES Flexibase

13678959

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)	3.40	7.74	-12.36	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.8	-42.16	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

13680436

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)	3.20	7.63	-13.35	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.20	7.68	-42.76	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

14225837

Analogs

16642585
16642586
25517402
25517467
14225835

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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)	3.01	6.42	-15	1	6	0	76	388.489	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	6.5	-44.49	0	6	-1	78	387.481	6	↓ MOL2 SDF SMILES Flexibase

14225853

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)	3.40	7.53	-14.95	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.40	7.61	-46.39	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

14225868

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)	2.83	6.33	-14.51	1	5	0	66	380.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.41	-38.14	0	5	-1	69	379.408	4	↓ MOL2 SDF SMILES Flexibase

69142754

Analogs

12249893
12249896
12421513

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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	9.73	-14.88	0	5	0	58	400.544	5	↓ MOL2 SDF SMILES Flexibase

69142756

Analogs

12249893
12249896
12421513

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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	9.75	-15.3	0	5	0	58	400.544	5	↓ MOL2 SDF SMILES Flexibase

55628753

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)	0.95	3.18	-51.06	1	6	-1	89	395.407	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	3.15	-17.74	2	6	0	87	396.415	4	↓ MOL2 SDF SMILES Flexibase

67630091

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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)	2.73	5.75	-46.43	0	6	-1	78	391.444	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.65	-15.4	1	6	0	76	392.452	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 89953
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 = 89953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=89953&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": "89953"        

    });
</script>

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