ZINC 12

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ZINC Item

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52838224

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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)	1.16	3.99	-38.56	5	6	1	90	253.669	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	3.56	-9.8	4	6	0	88	252.661	1	↓ MOL2 SDF SMILES Flexibase

52838229

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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)	1.29	4.09	-38.42	5	6	1	90	298.12	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.29	3.67	-9.7	4	6	0	88	297.112	1	↓ MOL2 SDF SMILES Flexibase

52838543

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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)	1.24	3.82	-33.24	5	6	1	90	267.696	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	3.44	-10.04	4	6	0	88	266.688	1	↓ MOL2 SDF SMILES Flexibase

52838549

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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)	1.37	3.93	-33.07	5	6	1	90	312.147	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	3.54	-9.93	4	6	0	88	311.139	1	↓ MOL2 SDF SMILES Flexibase

52838869

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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)	1.82	4.44	-32.2	5	6	1	90	281.723	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.82	4.05	-9.9	4	6	0	88	280.715	2	↓ MOL2 SDF SMILES Flexibase

52838875

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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)	1.95	4.55	-32.01	5	6	1	90	326.174	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.15	-9.8	4	6	0	88	325.166	2	↓ MOL2 SDF SMILES Flexibase

52839425

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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	5.22	-32.54	5	6	1	90	295.75	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.83	-9.72	4	6	0	88	294.742	3	↓ MOL2 SDF SMILES Flexibase

52839429

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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	5.33	-32.33	5	6	1	90	340.201	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.45	4.93	-9.63	4	6	0	88	339.193	3	↓ MOL2 SDF SMILES Flexibase

52839724

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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	5.52	-30.48	5	6	1	90	309.777	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.97	5.12	-9.75	4	6	0	88	308.769	2	↓ MOL2 SDF SMILES Flexibase

52839728

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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)	3.10	5.63	-30.34	5	6	1	90	354.228	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	5.22	-9.64	4	6	0	88	353.22	2	↓ MOL2 SDF SMILES Flexibase

52839996

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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)	2.30	5.04	-31	5	6	1	90	295.75	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	4.51	-9.62	4	6	0	88	294.742	2	↓ MOL2 SDF SMILES Flexibase

52840000

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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)	2.43	5.14	-30.8	5	6	1	90	340.201	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	4.62	-9.5	4	6	0	88	339.193	2	↓ MOL2 SDF SMILES Flexibase

36870927

Analogs

44651851
44652132

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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)	0.78	1.49	-53.65	4	5	1	75	218.236	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	1.08	-8.63	3	5	0	73	217.228	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.78	1.1	-11.54	3	5	0	73	217.228	2	↓ MOL2 SDF SMILES Flexibase

36872214

Analogs

44651851

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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)	-0.54	2.29	-34.62	4	5	1	74	232.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	1.94	-11.12	3	5	0	73	231.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	2.27	-57.78	4	5	1	75	232.263	2	↓ MOL2 SDF SMILES Flexibase

36872215

Analogs

44651851

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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)	-0.54	2.26	-35.87	4	5	1	74	232.263	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.54	1.66	-13.22	3	5	0	73	231.255	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	1.97	-50.2	4	5	1	75	232.263	2	↓ MOL2 SDF SMILES Flexibase

36873840

Analogs

32628203
32628206

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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)	0.52	3.85	-58.42	4	5	1	75	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	3.54	-8.41	3	5	0	73	259.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	3.91	-36.69	4	5	1	74	260.317	4	↓ MOL2 SDF SMILES Flexibase

36873842

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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)	0.52	3.56	-50.65	4	5	1	75	260.317	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.52	3.23	-8.39	3	5	0	73	259.309	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	3.85	-35.18	4	5	1	74	260.317	4	↓ MOL2 SDF SMILES Flexibase

36876285

Analogs

15021467
341923

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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)	0.58	2.22	-53.25	4	5	1	75	232.263	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	2.63	-116.37	5	5	2	76	233.271	3	↓ MOL2 SDF SMILES Flexibase

36876832

Analogs

32628203
32628206

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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)	0.74	4.35	-58.84	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.98	-7.91	3	5	0	73	273.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.37	-35.32	4	5	1	74	274.344	4	↓ MOL2 SDF SMILES Flexibase

36876833

Analogs

32628203
32628206

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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)	0.74	4.04	-50.61	4	5	1	75	274.344	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.78	-7.66	3	5	0	73	273.336	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	4.38	-36.94	4	5	1	74	274.344	4	↓ MOL2 SDF SMILES Flexibase

36877019

Analogs

32628203
32628206

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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)	0.21	4.13	-57.57	4	5	1	75	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	3.12	-8.28	3	5	0	73	259.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	3.59	-35.93	4	5	1	74	260.317	3	↓ MOL2 SDF SMILES Flexibase

36877021

Analogs

32628203
32628206

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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)	0.21	3.92	-49.21	4	5	1	75	260.317	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	2.72	-8.32	3	5	0	73	259.309	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.21	3.67	-34.52	4	5	1	74	260.317	3	↓ MOL2 SDF SMILES Flexibase

36877245

Analogs

44651851
44652132
32628203
32628206

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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)	1.15	3.36	-48.24	3	5	1	64	232.263	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.15	1.92	-11.27	2	5	0	59	231.255	3	↓ MOL2 SDF SMILES Flexibase

69980159

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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	7.64	-37.89	2	6	1	69	330.408	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	7.35	-20.86	1	6	0	67	329.4	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 26852
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 = 26852 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=26852&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": "26852"        

    });
</script>

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