ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

52826169

Analogs

34937054

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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)	1.22	6.26	-32.01	3	5	1	68	304.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	4.3	-14.39	2	5	0	67	303.406	7	↓ MOL2 SDF SMILES Flexibase

52844081

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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)	1.07	6.5	-35.08	3	6	1	92	347.414	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.52	-18.34	2	6	0	90	346.406	7	↓ MOL2 SDF SMILES Flexibase

52880766

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)	2.38	7.59	-59.56	3	5	0	86	290.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.43	-55.38	2	5	-1	81	289.355	6	↓ MOL2 SDF SMILES Flexibase

52880767

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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	7.64	-59.66	3	5	0	86	290.363	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	6.44	-56.97	2	5	-1	81	289.355	6	↓ MOL2 SDF SMILES Flexibase

52943226

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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)	2.44	6.46	-47.6	3	6	1	92	278.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.44	5.25	-11.34	2	6	0	87	277.324	6	↓ MOL2 SDF SMILES Flexibase

54825771

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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)	2.15	4.93	-14.62	2	4	0	65	257.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.1	-47.7	3	4	1	69	258.345	5	↓ MOL2 SDF SMILES Flexibase

54825772

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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)	2.15	4.76	-10.87	2	4	0	65	257.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.91	-50.04	3	4	1	69	258.345	5	↓ MOL2 SDF SMILES Flexibase

54825773

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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)	2.15	4.75	-9.42	2	4	0	65	257.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.96	-51.14	3	4	1	69	258.345	5	↓ MOL2 SDF SMILES Flexibase

54825774

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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)	2.15	5.13	-14.88	2	4	0	65	257.337	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	6.07	-48.95	3	4	1	69	258.345	5	↓ MOL2 SDF SMILES Flexibase

63003768

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)	2.05	3.36	-40.18	4	4	1	66	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.2	-7.07	3	4	0	61	262.353	6	↓ MOL2 SDF SMILES Flexibase

63003769

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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	3.41	-40.15	4	4	1	66	263.361	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	2.21	-7.1	3	4	0	61	262.353	6	↓ MOL2 SDF SMILES Flexibase

65517821

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)	2.02	4.9	-34.74	4	5	1	77	322.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.95	-14.7	3	5	0	75	321.396	7	↓ MOL2 SDF SMILES Flexibase

37299652

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)	1.82	3.94	-51.43	4	4	1	60	290.431	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.82	5.39	-36.74	4	4	1	60	290.431	8	↓ MOL2 SDF SMILES Flexibase

37596834

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)	1.08	7.9	-28.69	2	5	0	74	290.363	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	6.11	-58.58	1	5	-1	72	289.355	7	↓ MOL2 SDF SMILES Flexibase

37719245

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)	2.93	6.41	-39.37	3	3	1	46	247.362	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	5.2	-6.52	2	3	0	41	246.354	5	↓ MOL2 SDF SMILES Flexibase

37815942

Analogs

47965517
37386878
7760168
2966990

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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)	2.68	8.01	-40.4	2	4	1	46	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.81	-8.6	1	4	0	42	290.407	7	↓ MOL2 SDF SMILES Flexibase

37816052

Analogs

48391319
48391320
24156436
24156440
22540450

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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)	3.35	9.36	-42.08	2	3	1	37	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	8.19	-7.29	1	3	0	32	292.398	6	↓ MOL2 SDF SMILES Flexibase

37816053

Analogs

48391319
48391320
24156436
24156440
22540450

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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)	3.35	9.05	-42.48	2	3	1	37	293.406	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.86	-8.43	1	3	0	32	292.398	6	↓ MOL2 SDF SMILES Flexibase

37816126

Analogs

42632752
48579442

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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)	3.53	8.81	-40.79	2	3	1	37	316.252	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.61	-7.47	1	3	0	32	315.244	5	↓ MOL2 SDF SMILES Flexibase

37816632

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)	2.88	8.83	-43.99	2	3	1	37	297.369	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	7.64	-11.5	1	3	0	32	296.361	6	↓ MOL2 SDF SMILES Flexibase

37822295

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)	2.63	9.32	-38.67	2	4	1	46	291.415	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	8.12	-7.56	1	4	0	42	290.407	7	↓ MOL2 SDF SMILES Flexibase

37822893

Analogs

47966737
61757224
7760241

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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)	1.59	4.93	-44.59	3	5	1	66	293.387	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	3.73	-11.33	2	5	0	62	292.379	6	↓ MOL2 SDF SMILES Flexibase

37823102

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)	2.33	9.58	-46.9	2	4	1	61	286.399	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	8.37	-10.08	1	4	0	56	285.391	6	↓ MOL2 SDF SMILES Flexibase

37823255

Analogs

37386878
7760168

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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)	1.77	4.94	-42.12	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.77	3.75	-9.81	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase

37823800

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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	6.43	-37.72	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	5.22	-8.62	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase

37824142

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	4.94	-42.44	3	4	1	57	263.361	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.75	-10.74	2	4	0	53	262.353	5	↓ MOL2 SDF SMILES Flexibase

37826597

Analogs

3278287

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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)	2.75	5.28	-37.81	3	4	1	57	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.12	-8.63	2	4	0	53	276.38	5	↓ MOL2 SDF SMILES Flexibase

37826598

Analogs

3278287

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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)	2.75	5.34	-42.08	3	4	1	57	277.388	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	4.14	-9.56	2	4	0	53	276.38	5	↓ MOL2 SDF SMILES Flexibase

37827158

Analogs

37005085
37005077
37005078

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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)	2.68	6.48	-42.04	3	4	1	57	291.415	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	5.27	-7.85	2	4	0	53	290.407	6	↓ MOL2 SDF SMILES Flexibase

37827159

Analogs

37005085
37005077
37005078

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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)	2.68	6.12	-43.06	3	4	1	57	291.415	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	4.92	-10.79	2	4	0	53	290.407	6	↓ MOL2 SDF SMILES Flexibase

49578101

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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)	2.76	5.87	-44.95	3	3	1	46	269.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.76	4.65	-8.47	2	3	0	41	268.307	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24924
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 = 24924 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24924&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": "24924"        

    });
</script>

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Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations