ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20123806

Analogs

32268421
32268422

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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)	0.31	0.43	-18.43	2	9	0	117	339.348	7	↓ MOL2 SDF SMILES Flexibase

20123808

Analogs

32268421
32268422

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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)	0.31	0.53	-18.24	2	9	0	117	339.348	7	↓ MOL2 SDF SMILES Flexibase

20242091

Analogs

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Popular Name:

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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)	1.84	4.06	-14.62	1	7	0	87	327.768	6	↓ MOL2 SDF SMILES Flexibase

53661964

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)	0.24	1.67	-51.06	4	5	1	69	292.403	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.95	-94.85	5	5	2	70	293.411	7	↓ MOL2 SDF SMILES Flexibase

57984593

Analogs

25861472

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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)	2.15	3.09	-17.24	2	7	0	80	363.458	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.36	-52.67	3	7	1	81	364.466	8	↓ MOL2 SDF SMILES Flexibase

58322626

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	2.19	-11.52	1	6	0	60	387.274	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.06	4.47	-51.22	2	6	1	61	388.282	7	↓ MOL2 SDF SMILES Flexibase

63005131

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)	0.94	0.93	-9	3	5	0	68	299.321	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.94	3.2	-46.53	4	5	1	69	300.329	5	↓ MOL2 SDF SMILES Flexibase

63010520

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)	1.62	3.05	-9.18	1	4	0	42	302.296	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.32	-49.06	2	4	1	43	303.304	5	↓ MOL2 SDF SMILES Flexibase

41528799

Analogs

41528802

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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	4.59	-9.23	1	4	0	42	276.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.62	-44.58	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

41528802

Analogs

41528799

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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	4.6	-9.17	1	4	0	42	276.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	6.63	-44.57	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

41530599

Analogs

41530602

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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)	3.64	5.11	-8.53	1	4	0	42	365.688	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.13	-42.59	2	4	1	43	366.696	5	↓ MOL2 SDF SMILES Flexibase

41530602

Analogs

41530599

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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)	3.64	5.09	-8.59	1	4	0	42	365.688	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.64	7.12	-42.81	2	4	1	43	366.696	5	↓ MOL2 SDF SMILES Flexibase

41532662

Analogs

41532665

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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	4.58	-9.43	1	4	0	42	276.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.61	-44.77	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

41532665

Analogs

41532662

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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	4.59	-9.4	1	4	0	42	276.38	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.62	-44.75	2	4	1	43	277.388	5	↓ MOL2 SDF SMILES Flexibase

41533469

Analogs

41533473

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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)	2.79	5	-9.04	1	4	0	42	388.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	7.03	-44.55	2	4	1	43	389.257	5	↓ MOL2 SDF SMILES Flexibase

41533473

Analogs

41533469

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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)	2.79	4.99	-9.1	1	4	0	42	388.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	7.02	-44.53	2	4	1	43	389.257	5	↓ MOL2 SDF SMILES Flexibase

41534734

Analogs

41534738

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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)	2.41	4.44	-10.16	1	4	0	42	296.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.46	-46.92	2	4	1	43	297.806	5	↓ MOL2 SDF SMILES Flexibase

41534738

Analogs

41534734

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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)	2.41	4.41	-10.3	1	4	0	42	296.798	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	6.45	-46.92	2	4	1	43	297.806	5	↓ MOL2 SDF SMILES Flexibase

41537166

Analogs

41537170

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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)	2.56	4.55	-8.22	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.58	-45.11	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

41537170

Analogs

41537166

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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)	2.56	4.54	-8.35	1	4	0	42	341.249	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.57	-45.13	2	4	1	43	342.257	5	↓ MOL2 SDF SMILES Flexibase

41566510

Analogs

41566512

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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	4.49	-12.36	1	5	0	51	292.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.51	-46.75	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

41566512

Analogs

41566510

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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	4.47	-12.46	1	5	0	51	292.379	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.5	-46.8	2	5	1	52	293.387	6	↓ MOL2 SDF SMILES Flexibase

41566815

Analogs

41566816

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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)	1.89	3.99	-10.94	1	4	0	42	280.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.02	-48.01	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

41566816

Analogs

41566815

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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)	1.89	3.98	-11.12	1	4	0	42	280.343	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	6.01	-48.03	2	4	1	43	281.351	5	↓ MOL2 SDF SMILES Flexibase

41568768

Analogs

41568770
34949090
37846886

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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)	1.79	2.53	-10.58	1	6	0	60	322.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.57	-45.74	2	6	1	61	323.413	7	↓ MOL2 SDF SMILES Flexibase

41568770

Analogs

37846886
41568768

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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)	1.79	2.52	-10.67	1	6	0	60	322.405	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.55	-45.73	2	6	1	61	323.413	7	↓ MOL2 SDF SMILES Flexibase

42031985

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)	1.09	2.03	-8.61	2	5	0	54	277.368	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	4.3	-44.55	3	5	1	55	278.376	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24113
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 = 24113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24113&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": "24113"        

    });
</script>

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