ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

9707477

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)	4.08	1.61	-9.45	0	8	0	77	428.496	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	1.92	-36.67	1	8	1	78	429.504	3	↓ MOL2 SDF SMILES Flexibase

9707478

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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)	3.91	0.78	-10.24	0	8	0	77	434.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	1.09	-36.75	1	8	1	78	435.895	3	↓ MOL2 SDF SMILES Flexibase

9707479

Analogs

9707488
9707494
5226018

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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)	3.93	0.78	-9.66	0	8	0	77	434.887	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	1.09	-39.89	1	8	1	78	435.895	3	↓ MOL2 SDF SMILES Flexibase

9707480

Analogs

9707495
9707553

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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)	4.00	1.71	-9.97	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	1.91	-27.57	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707481

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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)	4.54	0.63	-9.47	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	1.03	-40.29	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707482

Analogs

9707493

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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)	4.54	0.63	-10.73	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.54	1.07	-38.19	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707483

Analogs

8855021

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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)	4.06	0.17	-9.62	0	8	0	77	479.338	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	0.47	-40	1	8	1	78	480.346	3	↓ MOL2 SDF SMILES Flexibase

9707486

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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)	4.33	1.09	-9.44	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.33	1.5	-38.04	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707487

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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)	4.35	1.11	-9.5	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	1.54	-37.2	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707488

Analogs

9707494
9707479
5226018

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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)	4.38	1.1	-9.44	0	8	0	77	448.914	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	1.54	-37.25	1	8	1	78	449.922	3	↓ MOL2 SDF SMILES Flexibase

9707489

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)	4.75	1.47	-9.28	0	8	0	77	462.941	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.75	1.77	-39.17	1	8	1	78	463.949	3	↓ MOL2 SDF SMILES Flexibase

9707490

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)	4.05	1.92	-10.88	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.05	2.02	-30.06	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707491

Analogs

9707552

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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)	4.09	1.52	-10.54	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	1.95	-41.95	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707492

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)	4.56	0.65	-9.11	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.56	0.95	-39.87	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707493

Analogs

9707482

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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)	4.58	0.62	-10.16	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.58	1.06	-37.25	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707494

Analogs

5297821
9707479
9707488

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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)	4.61	0.63	-9.89	0	8	0	77	469.332	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	1.07	-40.97	1	8	1	78	470.34	3	↓ MOL2 SDF SMILES Flexibase

9707495

Analogs

9707480

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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)	4.68	1.56	-9.6	0	8	0	77	487.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	1.76	-29.73	1	8	1	78	488.33	3	↓ MOL2 SDF SMILES Flexibase

9707546

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)	3.82	1.98	-9.9	0	8	0	77	432.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	2.39	-38.61	1	8	1	78	433.467	3	↓ MOL2 SDF SMILES Flexibase

9707547

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)	3.84	2	-9.88	0	8	0	77	432.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	2.43	-37.83	1	8	1	78	433.467	3	↓ MOL2 SDF SMILES Flexibase

9707548

Analogs

9707550
4870444
5148085

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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)	3.86	1.99	-9.96	0	8	0	77	432.459	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	2.42	-37.77	1	8	1	78	433.467	3	↓ MOL2 SDF SMILES Flexibase

9707549

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)	4.24	2.35	-9.75	0	8	0	77	446.486	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	2.66	-39.69	1	8	1	78	447.494	3	↓ MOL2 SDF SMILES Flexibase

9707550

Analogs

4870444
9707548
5148085

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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)	3.58	2.4	-10.95	0	8	0	77	436.422	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	2.84	-42.58	1	8	1	78	437.43	3	↓ MOL2 SDF SMILES Flexibase

9707551

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)	4.07	1.5	-10.63	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	1.94	-37.85	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707552

Analogs

9707491

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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)	4.09	1.52	-10.36	0	8	0	77	452.877	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.09	1.95	-41.53	1	8	1	78	453.885	3	↓ MOL2 SDF SMILES Flexibase

9707553

Analogs

9707480

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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)	4.16	2.45	-9.97	0	8	0	77	470.867	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.16	2.65	-30.25	1	8	1	78	471.875	3	↓ MOL2 SDF SMILES Flexibase

9707554

Analogs

9707556

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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)	4.70	1.37	-9.68	0	8	0	77	487.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	1.77	-43.19	1	8	1	78	488.33	3	↓ MOL2 SDF SMILES Flexibase

9707555

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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)	4.70	1.37	-11.51	0	8	0	77	487.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.70	1.81	-41.64	1	8	1	78	488.33	3	↓ MOL2 SDF SMILES Flexibase

9707556

Analogs

8704300
9707554

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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)	4.68	1.91	-9.32	0	8	0	77	487.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.68	2.16	-29.86	1	8	1	78	488.33	3	↓ MOL2 SDF SMILES Flexibase

9707557

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)	4.22	0.9	-10.31	0	8	0	77	497.328	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	1.34	-41.62	1	8	1	78	498.336	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 7879
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 = 7879 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=7879&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": "7879"        

    });
</script>

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