ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53898554

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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)	0.62	6.57	-10.02	0	4	0	38	207.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	7.21	-40.08	1	4	1	39	208.285	2	↓ MOL2 SDF SMILES Flexibase

53898555

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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)	0.62	6.49	-10.5	0	4	0	38	207.277	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.62	6.93	-39.51	1	4	1	39	208.285	2	↓ MOL2 SDF SMILES Flexibase

52356941

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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)	0.88	7.53	-19.48	1	6	0	67	306.41	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.88	8.05	-42.24	2	6	1	68	307.418	6	↓ MOL2 SDF SMILES Flexibase

49247906

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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	2.54	-17.66	1	7	0	84	300.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	3.18	-50.08	2	7	1	86	301.392	4	↓ MOL2 SDF SMILES Flexibase

49247908

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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	2.45	-17.55	1	7	0	84	300.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	2.9	-49.58	2	7	1	86	301.392	4	↓ MOL2 SDF SMILES Flexibase

49247910

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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	2.42	-22.71	1	7	0	84	300.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	2.98	-53.57	2	7	1	86	301.392	4	↓ MOL2 SDF SMILES Flexibase

49247912

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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	2.43	-21.94	1	7	0	84	300.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.74	2.95	-53.4	2	7	1	86	301.392	4	↓ MOL2 SDF SMILES Flexibase

49247983

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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)	-0.37	5.56	-18.46	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	6.12	-46.75	2	6	1	68	279.364	4	↓ MOL2 SDF SMILES Flexibase

49247985

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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)	-0.37	5.57	-16.76	1	6	0	67	278.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.37	6.09	-48	2	6	1	68	279.364	4	↓ MOL2 SDF SMILES Flexibase

49418763

Analogs

36753924

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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)	1.08	8.52	-12.6	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase

49418765

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36753924

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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)	1.08	8.89	-12.63	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase

49418767

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36753924

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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)	1.08	8.89	-12.55	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase

49419791

Analogs

4132096

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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)	1.14	9.15	-20.48	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	9.58	-41.74	1	7	1	85	281.336	3	↓ MOL2 SDF SMILES Flexibase

49419792

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4132096

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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)	1.14	9.39	-20.75	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	9.82	-41.85	1	7	1	85	281.336	3	↓ MOL2 SDF SMILES Flexibase

49419793

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4132096

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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)	1.14	9.4	-20.31	0	7	0	84	280.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	9.83	-41.76	1	7	1	85	281.336	3	↓ MOL2 SDF SMILES Flexibase

49419939

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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)	0.66	8.57	-20.94	0	7	0	84	266.301	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	9	-41.87	1	7	1	85	267.309	3	↓ MOL2 SDF SMILES Flexibase

49419968

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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)	0.75	8.6	-20.11	0	7	0	84	266.301	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	9.03	-41.17	1	7	1	85	267.309	3	↓ MOL2 SDF SMILES Flexibase

49419969

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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)	0.75	8.58	-19.85	0	7	0	84	266.301	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	9.01	-40.91	1	7	1	85	267.309	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90209
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 = 90209 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90209&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": "90209"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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