ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

35635922

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.50	2.3	-5.44	0	3	0	25	257.131	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	4.58	-44.28	1	3	1	27	258.139	2	↓ MOL2 SDF SMILES Flexibase

36096642

Analogs

32226256
32226258

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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	1.1	-11.11	1	5	0	54	249.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	3.5	-109.49	3	5	2	57	251.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	3	-43.53	2	5	1	56	250.322	4	↓ MOL2 SDF SMILES Flexibase

36096644

Analogs

32226256
32226258

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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	0.6	-10.35	1	5	0	54	249.314	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	3.51	-109.48	3	5	2	57	251.33	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.32	3.01	-44.2	2	5	1	56	250.322	4	↓ MOL2 SDF SMILES Flexibase

36096654

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)	0.76	2.57	-10.46	1	5	0	54	277.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.97	-110.89	3	5	2	57	279.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	3.02	-45.24	2	5	1	56	278.376	5	↓ MOL2 SDF SMILES Flexibase

36096656

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)	0.76	2.07	-9.62	1	5	0	54	277.368	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.99	-110.75	3	5	2	57	279.384	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	2.54	-41.34	2	5	1	56	278.376	5	↓ MOL2 SDF SMILES Flexibase

36096862

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)	-0.12	2.61	-8.51	1	7	0	81	307.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	4.52	-44.77	2	7	1	82	308.358	7	↓ MOL2 SDF SMILES Flexibase

36096864

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)	-0.12	2.1	-8.87	1	7	0	81	307.35	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.12	4.52	-45.27	2	7	1	82	308.358	7	↓ MOL2 SDF SMILES Flexibase

20235085

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)	1.67	3.18	-11.84	1	5	0	54	291.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	3.61	-45.26	2	5	1	56	292.403	5	↓ MOL2 SDF SMILES Flexibase

20235089

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)	1.67	2.99	-12.45	1	5	0	54	291.395	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	3.43	-39.86	2	5	1	56	292.403	5	↓ MOL2 SDF SMILES Flexibase

13281572

Analogs

31720689

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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)	0.12	4.06	-12.19	0	5	0	73	256.309	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.12	5.67	-128.01	2	5	2	75	258.325	4	↓ MOL2 SDF SMILES Flexibase

65534621

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)	2.06	4.71	-39.98	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	5.18	-102.97	3	4	2	43	279.428	7	↓ MOL2 SDF SMILES Flexibase

65534625

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)	2.06	4.46	-44.67	2	4	1	42	278.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.06	4.91	-97.45	3	4	2	43	279.428	7	↓ MOL2 SDF SMILES Flexibase

42450470

Analogs

42450472
42450474
42450476
43423795
43423796

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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)	0.57	1.31	-52.03	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	0.92	-4.74	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	1.82	-105	4	4	2	54	251.374	4	↓ MOL2 SDF SMILES Flexibase

42450472

Analogs

42450474
42450476
43424091
43424092
43424093

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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)	0.57	2.14	-50.46	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	1.96	-4.13	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	2.67	-104.46	4	4	2	54	251.374	4	↓ MOL2 SDF SMILES Flexibase

42450474

Analogs

42450476
43423795
43423796
43423797
43423798

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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)	0.57	1.05	-51.86	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	0.64	-4.95	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	1.56	-104.64	4	4	2	54	251.374	4	↓ MOL2 SDF SMILES Flexibase

42450476

Analogs

43423795
43423796
43423797
43423798
43423799

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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)	0.57	2.34	-50.55	3	4	1	53	250.366	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	2.14	-3.86	2	4	0	51	249.358	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.57	2.89	-104.7	4	4	2	54	251.374	4	↓ MOL2 SDF SMILES Flexibase

42450666

Analogs

35784497
35784500
36326263
36326264
35775790

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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)	2.60	4.46	-4.78	0	3	0	25	254.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.27	-41.12	1	3	1	27	255.769	3	↓ MOL2 SDF SMILES Flexibase

42450668

Analogs

35784497
35784500
36326263
36326264
35775790

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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)	2.60	4.23	-5.18	0	3	0	25	254.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.39	-41.8	1	3	1	27	255.769	3	↓ MOL2 SDF SMILES Flexibase

42450670

Analogs

35784497
35784500
36326263
36326264
35775790

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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)	2.60	4.18	-4.98	0	3	0	25	254.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.3	-41.6	1	3	1	27	255.769	3	↓ MOL2 SDF SMILES Flexibase

42450672

Analogs

35784497
35784500
36326263
36326264
35775790

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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)	2.60	4.51	-4.85	0	3	0	25	254.761	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	6.37	-41.44	1	3	1	27	255.769	3	↓ MOL2 SDF SMILES Flexibase

42461413

Analogs

42743332
42743335
35774518
35774520
36325710

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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	0.49	-50.52	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	-0.27	-5.06	2	4	0	51	235.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	0.97	-102.35	4	4	2	54	237.347	3	↓ MOL2 SDF SMILES Flexibase

42461415

Analogs

42743332
42743335
35774518
35774520
36325710

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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	0.91	-51.99	3	4	1	53	236.339	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.15	0.56	-3.95	2	4	0	51	235.331	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.15	1.36	-105.7	4	4	2	54	237.347	3	↓ MOL2 SDF SMILES Flexibase

42462039

Analogs

35775790
35775792
36326263
36326264
35784497

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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)	2.18	3.21	-5.02	0	3	0	25	240.734	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.18	5.31	-39.66	1	3	1	27	241.742	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20248
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 = 20248 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20248&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": "20248"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was