ZINC 12

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ZINC Item

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20126780

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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	5.42	-40.11	2	2	1	20	211.373	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	7.96	-116.17	3	2	2	21	212.381	5	↓ MOL2 SDF SMILES Flexibase

53343049

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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)	3.33	9.45	-113.42	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.53	-39.2	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53343050

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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)	3.33	8.94	-115.34	3	2	2	21	240.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	6.62	-38.97	2	2	1	20	239.427	6	↓ MOL2 SDF SMILES Flexibase

53343177

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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)	2.80	8.67	-112.93	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.43	-38.26	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53343178

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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)	2.80	8.31	-112.98	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	6.03	-38.39	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

19990817

Analogs

43454937
43454938
43454940
43454942

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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	10.13	-109.17	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8	-36.56	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

19990821

Analogs

43454937
43454938
43454940
43454942

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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	9.99	-107.52	3	2	2	21	254.462	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.58	8.13	-37.37	2	2	1	20	253.454	6	↓ MOL2 SDF SMILES Flexibase

53389570

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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)	2.94	8.59	-115.36	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.25	-31.71	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.24	-38.33	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

53389572

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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)	2.94	8.61	-115.55	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.94	7.25	-31.64	2	2	1	16	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	6.25	-38.24	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase

62974059

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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)	2.21	6.73	-89.78	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.32	-39.5	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

62974060

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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)	2.21	6.7	-89.19	3	3	2	24	255.45	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	4.31	-39.37	2	3	1	23	254.442	6	↓ MOL2 SDF SMILES Flexibase

62974261

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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)	2.97	7.72	-87.57	3	3	2	24	283.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.6	-39.26	2	3	1	23	282.496	8	↓ MOL2 SDF SMILES Flexibase

62974262

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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)	2.97	7.79	-88.16	3	3	2	24	283.504	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.63	-39.33	2	3	1	23	282.496	8	↓ MOL2 SDF SMILES Flexibase

37228674

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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)	3.15	5.98	-36.05	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.43	-111.91	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase

37228675

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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)	3.15	5.99	-36.07	2	2	1	20	225.4	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	8.43	-111.92	3	2	2	21	226.408	5	↓ MOL2 SDF SMILES Flexibase

37240525

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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)	4.26	10.29	-113.03	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	8.39	-34.85	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

37240527

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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)	4.26	10.43	-112.88	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	8.26	-33.46	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

37240529

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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)	4.26	10.34	-112.47	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	8.39	-34.09	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

37240531

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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)	4.26	10.46	-113.42	3	2	2	21	268.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.26	8.24	-33.9	2	2	1	20	267.481	6	↓ MOL2 SDF SMILES Flexibase

49574233

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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)	1.52	5.24	-109.38	4	3	2	41	228.38	5	↓ MOL2 SDF SMILES Flexibase

67956307

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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)	1.33	7.84	-182.41	5	3	3	37	256.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	5.38	-91.28	4	3	2	35	255.45	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.33	6.06	-87.24	4	3	2	35	255.45	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24712
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 = 24712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24712&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": "24712"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results