ZINC 12

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Quick Search ZINC ID or SMILES

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

50907026

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)	2.24	3.39	-13.07	1	5	0	70	284.381	4	↓ MOL2 SDF SMILES Flexibase

51750591

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)	1.32	2.52	-12.35	1	5	0	70	270.354	2	↓ MOL2 SDF SMILES Flexibase

51750594

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)	1.32	2.46	-12.38	1	5	0	70	270.354	2	↓ MOL2 SDF SMILES Flexibase

36869288

Analogs

37840085
37840086
37840398
37840942
44244055

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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)	0.98	3.45	-15.77	1	7	0	97	314.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.5	-51.87	0	7	-1	100	313.355	5	↓ MOL2 SDF SMILES Flexibase

36869289

Analogs

37840085
37840086
37840398
37840942
44244055

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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)	0.98	3.25	-12.76	1	7	0	97	314.363	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	1.44	-53.24	0	7	-1	100	313.355	5	↓ MOL2 SDF SMILES Flexibase

62960589

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)	1.74	2.74	-12.91	1	5	0	70	284.381	3	↓ MOL2 SDF SMILES Flexibase

62960594

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)	2.08	3.21	-12.78	1	5	0	70	298.408	4	↓ MOL2 SDF SMILES Flexibase

49410362

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)	1.87	6.55	-14.67	0	7	0	86	356.444	6	↓ MOL2 SDF SMILES Flexibase

49410480

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)	0.81	3.62	-17.95	1	7	0	88	341.433	6	↓ MOL2 SDF SMILES Flexibase

37840085

Analogs

36869289
36869288
37506600
37506599

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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)	0.60	2.6	-16.59	1	7	0	97	300.336	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	0.58	-51.7	0	7	-1	100	299.328	4	↓ MOL2 SDF SMILES Flexibase

37840086

Analogs

36869289
36869288
37506600
37506599

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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)	0.60	2.33	-12.91	1	7	0	97	300.336	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.06	0.53	-53.09	0	7	-1	100	299.328	4	↓ MOL2 SDF SMILES Flexibase

37840119

Analogs

36828717
36828922
36828921
36828920
36828889

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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)	-0.60	-2.71	-23.36	2	8	0	116	335.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-4.77	-54.65	1	8	-1	119	334.399	4	↓ MOL2 SDF SMILES Flexibase

37840314

Analogs

47427795
36828710
36828699
36829080

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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)	-0.47	1.26	-21.91	1	7	0	91	313.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.02	-0.79	-52.14	0	7	-1	94	312.371	3	↓ MOL2 SDF SMILES Flexibase

37840332

Analogs

36828960
36828959
36829079
36829078

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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)	-0.15	0.86	-19.28	2	7	0	99	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	-1.51	-55.76	1	7	-1	102	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840333

Analogs

36828960
36828959
36829079
36829078

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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)	-0.15	0.14	-14.34	2	7	0	99	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.30	-1.62	-57.34	1	7	-1	102	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840362

Analogs

49053025
49053029

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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)	-0.60	-2.74	-22.38	2	8	0	116	335.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-4.79	-58.96	1	8	-1	119	334.399	4	↓ MOL2 SDF SMILES Flexibase

37840363

Analogs

49053025
49053029

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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)	-0.60	-2.65	-22.39	2	8	0	116	335.407	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.15	-4.71	-51.76	1	8	-1	119	334.399	4	↓ MOL2 SDF SMILES Flexibase

37840483

Analogs

36829220

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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)	0.22	0.52	-18.83	2	7	0	99	313.379	4	↓ MOL2 SDF SMILES Flexibase

37840529

Analogs

38110110
38110111
36828717
19874259
19874260

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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)	-0.62	-0.32	-20.2	2	7	0	99	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	-2.38	-57.81	1	7	-1	102	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840530

Analogs

38110110
38110111
36828717
19874259
19874260

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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)	-0.62	-0.29	-21.88	2	7	0	99	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.16	-2.36	-51.25	1	7	-1	102	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840673

Analogs

46698524
47427795
36828710
36828699
36829080

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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)	0.10	0.39	-21	2	7	0	99	313.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.56	-1.68	-51.67	1	7	-1	102	312.371	4	↓ MOL2 SDF SMILES Flexibase

37840752

Analogs

36828875
36828876
36828926
36828737
36828736

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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)	-0.32	-2.4	-20.18	4	8	0	125	314.367	4	↓ MOL2 SDF SMILES Flexibase

37840753

Analogs

36828875
36828876
36828926
36828737
36828736

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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)	-0.32	-2.37	-20.29	4	8	0	125	314.367	4	↓ MOL2 SDF SMILES Flexibase

37840766

Analogs

33813264
36828965
36829080
36828699

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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)	-0.20	-1.25	-17.84	3	7	0	113	299.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.26	-3.31	-52.41	2	7	-1	116	298.344	4	↓ MOL2 SDF SMILES Flexibase

37840784

Analogs

36828876
36828875

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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)	-0.32	-1.51	-17.33	3	7	0	113	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-3.54	-53.85	2	7	-1	116	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840785

Analogs

36828876
36828875

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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)	-0.32	-1.41	-16.99	3	7	0	113	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-3.52	-53.52	2	7	-1	116	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840786

Analogs

36828876
36828875

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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)	-0.32	-1.46	-17.92	3	7	0	113	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-3.54	-52.57	2	7	-1	116	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840787

Analogs

36828876
36828875

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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)	-0.32	-0.36	-20.94	3	7	0	113	299.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	-2.66	-56.83	2	7	-1	116	298.344	3	↓ MOL2 SDF SMILES Flexibase

37840821

Analogs

36828710

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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)	1.68	2.63	-13.05	1	5	0	70	270.354	3	↓ MOL2 SDF SMILES Flexibase

37840965

Analogs

36828843
36829223
36828739
36828965
36829080

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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)	0.65	3.33	-50.66	2	6	1	75	300.404	4	↓ MOL2 SDF SMILES Flexibase

37841018

Analogs

36829220

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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)	1.02	3.47	-48.36	2	6	1	75	314.431	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.47	1.35	-69.19	1	6	0	78	313.423	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 17012
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 = 17012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=17012&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": "17012"        

    });
</script>

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