ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

59819002

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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)	0.92	4.6	-75.25	3	6	0	89	277.324	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	3.41	-56.2	2	6	-1	84	276.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	2.69	-55.56	4	6	1	86	278.332	4	↓ MOL2 SDF SMILES Flexibase

59819043

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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)	0.36	1.99	-67.58	4	7	0	109	307.35	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	1.12	-59.24	3	7	-1	105	306.342	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.36	0.09	-50.97	5	7	1	106	308.358	5	↓ MOL2 SDF SMILES Flexibase

59819203

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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)	0.85	4.51	-56.39	2	8	-1	111	334.352	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	5.34	-63.8	3	8	0	115	335.36	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.85	2.61	-14.05	3	8	0	108	335.36	6	↓ MOL2 SDF SMILES Flexibase

59819271

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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)	1.03	3.24	-51.4	4	6	1	84	292.359	6	↓ MOL2 SDF SMILES Flexibase

66166635

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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)	3.83	5.39	-42.52	4	4	1	58	342.866	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	6.56	-115.87	5	4	2	62	343.874	4	↓ MOL2 SDF SMILES Flexibase

37248465

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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)	2.45	5.53	-38.94	3	4	1	46	327.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	4.32	-42.39	3	4	1	49	327.246	4	↓ MOL2 SDF SMILES Flexibase

37249509

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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)	1.65	5.4	-36.92	3	4	1	46	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.08	-39.94	3	4	1	49	262.377	4	↓ MOL2 SDF SMILES Flexibase

37249511

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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)	1.65	5.47	-40.67	3	4	1	46	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	4.06	-39.96	3	4	1	49	262.377	4	↓ MOL2 SDF SMILES Flexibase

37249865

Analogs

44722962
44722965

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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)	2.50	5.39	-41.62	3	4	1	46	327.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	4.18	-47.02	3	4	1	49	327.246	4	↓ MOL2 SDF SMILES Flexibase

37249896

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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)	2.09	5.66	-40.78	3	4	1	46	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	4.44	-44.71	3	4	1	49	262.377	4	↓ MOL2 SDF SMILES Flexibase

37249900

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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)	1.85	4.83	-42.37	3	4	1	46	266.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	3.62	-47.75	3	4	1	49	266.34	4	↓ MOL2 SDF SMILES Flexibase

37249902

Analogs

44722974
44722977

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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)	2.34	5.28	-42.63	3	4	1	46	282.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	4.07	-46.57	3	4	1	49	282.795	4	↓ MOL2 SDF SMILES Flexibase

37249906

Analogs

44722937
44722940

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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)	1.72	4.06	-44.07	3	5	1	55	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	2.85	-46.43	3	5	1	58	278.376	5	↓ MOL2 SDF SMILES Flexibase

37249908

Analogs

44723003
44723006

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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)	2.11	5.44	-40.67	3	4	1	46	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	4.22	-44.35	3	4	1	49	262.377	4	↓ MOL2 SDF SMILES Flexibase

37249910

Analogs

44722980
44722983

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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)	2.32	5.4	-39	3	4	1	46	282.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.32	4.19	-42.48	3	4	1	49	282.795	4	↓ MOL2 SDF SMILES Flexibase

37249912

Analogs

44722986
44722989

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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)	2.47	5.39	-42.56	3	4	1	46	327.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	4.18	-46.53	3	4	1	49	327.246	4	↓ MOL2 SDF SMILES Flexibase

37249914

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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)	2.14	5.44	-40.66	3	4	1	46	262.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	4.22	-44.29	3	4	1	49	262.377	4	↓ MOL2 SDF SMILES Flexibase

37249915

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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)	1.75	4.06	-42.31	3	5	1	55	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.84	-46.48	3	5	1	58	278.376	5	↓ MOL2 SDF SMILES Flexibase

37249923

Analogs

44722944
44722947

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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)	1.70	4.17	-40.32	3	5	1	55	278.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.70	2.96	-42.41	3	5	1	58	278.376	5	↓ MOL2 SDF SMILES Flexibase

37249925

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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)	2.37	5.28	-41.63	3	4	1	46	282.795	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	4.07	-46.87	3	4	1	49	282.795	4	↓ MOL2 SDF SMILES Flexibase

37249927

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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)	1.80	4.87	-39.47	3	4	1	46	266.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.80	3.66	-43.07	3	4	1	49	266.34	4	↓ MOL2 SDF SMILES Flexibase

37249959

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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)	1.83	4.83	-43.87	3	4	1	46	266.34	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	3.62	-47.67	3	4	1	49	266.34	4	↓ MOL2 SDF SMILES Flexibase

37250033

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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)	1.69	4.76	-41.16	3	4	1	46	248.35	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	3.55	-44.33	3	4	1	49	248.35	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101365
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 = 101365 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101365&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": "101365"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was