ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62966540

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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)	1.54	5.45	-41.1	1	3	1	25	239.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.05	-6.67	0	3	0	24	238.356	4	↓ MOL2 SDF SMILES Flexibase

62966541

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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)	1.54	5.44	-40.78	1	3	1	25	239.364	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	3.04	-6.79	0	3	0	24	238.356	4	↓ MOL2 SDF SMILES Flexibase

62966550

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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	6.18	-40.15	1	3	1	25	318.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	3.77	-4.84	0	3	0	24	317.252	4	↓ MOL2 SDF SMILES Flexibase

62966551

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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	6.21	-39.53	1	3	1	25	318.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	3.83	-5.39	0	3	0	24	317.252	4	↓ MOL2 SDF SMILES Flexibase

62966560

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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	7.07	-38.32	1	3	1	25	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.68	-7.02	0	3	0	24	266.41	5	↓ MOL2 SDF SMILES Flexibase

62966561

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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	7.07	-40.33	1	3	1	25	267.418	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	4.69	-6.34	0	3	0	24	266.41	5	↓ MOL2 SDF SMILES Flexibase

62966564

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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)	1.76	6.28	-38.58	1	3	1	25	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	3.89	-7.4	0	3	0	24	252.383	4	↓ MOL2 SDF SMILES Flexibase

62966565

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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)	1.76	6.28	-40.68	1	3	1	25	253.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	3.9	-6.72	0	3	0	24	252.383	4	↓ MOL2 SDF SMILES Flexibase

62966616

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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	6.08	-40.22	1	3	1	25	273.809	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	3.67	-4.95	0	3	0	24	272.801	4	↓ MOL2 SDF SMILES Flexibase

62966617

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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	6.1	-39.56	1	3	1	25	273.809	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.34	3.72	-5.48	0	3	0	24	272.801	4	↓ MOL2 SDF SMILES Flexibase

62966752

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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)	2.27	6.08	-42.8	1	3	1	25	318.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	3.69	-7.9	0	3	0	24	317.252	4	↓ MOL2 SDF SMILES Flexibase

62966753

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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)	2.27	6.07	-42.3	1	3	1	25	318.26	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.27	3.67	-8.02	0	3	0	24	317.252	4	↓ MOL2 SDF SMILES Flexibase

62966794

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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)	2.67	6.47	-40.09	1	3	1	25	287.836	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	4.07	-4.73	0	3	0	24	286.828	4	↓ MOL2 SDF SMILES Flexibase

62966795

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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)	2.67	6.58	-38.06	1	3	1	25	287.836	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	4.19	-5.44	0	3	0	24	286.828	4	↓ MOL2 SDF SMILES Flexibase

62966846

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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)	2.29	6.51	-38.99	1	3	1	25	267.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.39	-6.49	0	3	0	24	266.41	6	↓ MOL2 SDF SMILES Flexibase

62966847

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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)	2.29	6.49	-38.56	1	3	1	25	267.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.29	4.31	-6.47	0	3	0	24	266.41	6	↓ MOL2 SDF SMILES Flexibase

62966852

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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)	3.22	7.24	-38.11	1	3	1	25	346.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	5.21	-4.6	0	3	0	24	345.306	6	↓ MOL2 SDF SMILES Flexibase

62966853

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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)	3.22	7.22	-37.82	1	3	1	25	346.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	5.03	-4.52	0	3	0	24	345.306	6	↓ MOL2 SDF SMILES Flexibase

62966856

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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)	3.08	8.07	-38.38	1	3	1	25	295.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	5.94	-5.97	0	3	0	24	294.464	7	↓ MOL2 SDF SMILES Flexibase

62966857

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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)	3.08	8.11	-38.25	1	3	1	25	295.472	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	6.06	-6.04	0	3	0	24	294.464	7	↓ MOL2 SDF SMILES Flexibase

62966858

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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)	2.51	7.32	-38.82	1	3	1	25	281.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	5.2	-6.35	0	3	0	24	280.437	6	↓ MOL2 SDF SMILES Flexibase

62966859

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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)	2.51	7.3	-38.34	1	3	1	25	281.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	5.12	-6.26	0	3	0	24	280.437	6	↓ MOL2 SDF SMILES Flexibase

62966890

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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)	3.09	7.14	-38.18	1	3	1	25	301.863	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	5.01	-4.69	0	3	0	24	300.855	6	↓ MOL2 SDF SMILES Flexibase

62966891

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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)	3.09	7.11	-37.85	1	3	1	25	301.863	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	4.93	-4.67	0	3	0	24	300.855	6	↓ MOL2 SDF SMILES Flexibase

62966962

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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)	3.03	7.14	-40.71	1	3	1	25	346.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	5.02	-7.7	0	3	0	24	345.306	6	↓ MOL2 SDF SMILES Flexibase

62966963

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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)	3.03	7.16	-39.75	1	3	1	25	346.314	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.03	5.08	-7.69	0	3	0	24	345.306	6	↓ MOL2 SDF SMILES Flexibase

62966982

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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)	3.42	7.58	-35.6	1	3	1	25	315.89	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.46	-4.24	0	3	0	24	314.882	6	↓ MOL2 SDF SMILES Flexibase

62966983

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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)	3.42	7.6	-33.95	1	3	1	25	315.89	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	5.53	-5.11	0	3	0	24	314.882	6	↓ MOL2 SDF SMILES Flexibase

37332166

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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)	2.92	7.71	-32.56	1	2	1	22	244.767	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.43	-4.97	0	2	0	20	243.759	3	↓ MOL2 SDF SMILES Flexibase

37332168

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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)	2.92	7.82	-32.81	1	2	1	22	244.767	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.92	5.48	-5	0	2	0	20	243.759	3	↓ MOL2 SDF SMILES Flexibase

37332190

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42457511

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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)	2.53	7.37	-37.84	1	2	1	22	275.191	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	4.99	-8.22	0	2	0	20	274.183	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 322418
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 = 322418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322418&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": "322418"        

    });
</script>

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