ZINC 12

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61447404

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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)	-0.73	6.02	-47.6	0	6	-1	83	277.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	7.29	-46.08	1	6	0	84	278.308	4	↓ MOL2 SDF SMILES Flexibase

61447406

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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)	-0.73	5.47	-47.49	0	6	-1	83	277.3	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.73	5.94	-36.76	1	6	0	84	278.308	4	↓ MOL2 SDF SMILES Flexibase

62816683

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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)	2.81	5.83	-6.33	0	3	0	33	259.136	2	↓ MOL2 SDF SMILES Flexibase

62816684

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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)	2.81	5.83	-6.44	0	3	0	33	259.136	2	↓ MOL2 SDF SMILES Flexibase

62817765

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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)	2.86	6.52	-9.94	1	4	0	45	281.787	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	6.86	-26.94	2	4	1	46	282.795	5	↓ MOL2 SDF SMILES Flexibase

62817766

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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)	2.86	6.6	-10.03	1	4	0	45	281.787	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	6.86	-26.83	2	4	1	46	282.795	5	↓ MOL2 SDF SMILES Flexibase

62817767

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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)	2.36	5.75	-10.26	1	4	0	45	267.76	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	6.1	-26.8	2	4	1	46	268.768	4	↓ MOL2 SDF SMILES Flexibase

62817768

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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)	2.36	5.83	-10.31	1	4	0	45	267.76	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	6.1	-26.61	2	4	1	46	268.768	4	↓ MOL2 SDF SMILES Flexibase

62817769

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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)	1.99	5.06	-8.19	1	4	0	45	253.733	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.29	-27.16	2	4	1	46	254.741	3	↓ MOL2 SDF SMILES Flexibase

62817770

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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)	1.99	5.06	-8.28	1	4	0	45	253.733	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	5.3	-27.01	2	4	1	46	254.741	3	↓ MOL2 SDF SMILES Flexibase

62817771

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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)	1.61	4.14	-8.36	2	4	0	59	239.706	2	↓ MOL2 SDF SMILES Flexibase

62817772

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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)	1.61	4.14	-8.48	2	4	0	59	239.706	2	↓ MOL2 SDF SMILES Flexibase

62817795

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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)	1.37	4.04	-9	3	5	0	71	254.721	3	↓ MOL2 SDF SMILES Flexibase

62817796

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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)	1.37	4.04	-9.09	3	5	0	71	254.721	3	↓ MOL2 SDF SMILES Flexibase

69971343

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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	1.03	-13.43	1	4	0	53	192.218	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	1.44	-37.4	2	4	1	55	193.226	2	↓ MOL2 SDF SMILES Flexibase

69971347

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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	1.04	-14.16	1	4	0	53	192.218	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.62	1.45	-36.05	2	4	1	55	193.226	2	↓ MOL2 SDF SMILES Flexibase

69972412

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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)	-0.06	2.28	-11.7	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.41	-33.19	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69972415

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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)	-0.06	2.28	-12.61	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.43	-32.06	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69972417

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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)	-0.06	2.28	-14.3	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.41	-31.74	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69972421

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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)	-0.06	2.28	-13.32	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.06	2.43	-33.67	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69972639

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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)	-0.57	1.64	-13.71	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.57	2.02	-31.37	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69972643

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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)	-0.57	1.65	-14.43	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.57	2.03	-30.35	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69973482

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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)	0.17	1.37	-13.23	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	2.85	-34.45	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

69973485

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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)	0.17	1.34	-14.25	1	4	0	53	206.245	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.17	1.65	-31.62	2	4	1	55	207.253	2	↓ MOL2 SDF SMILES Flexibase

70094038

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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)	-1.53	3.97	-47.41	0	6	-1	83	249.246	4	↓ MOL2 SDF SMILES Flexibase

70094039

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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)	-1.53	3.51	-48.23	0	6	-1	83	249.246	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16169
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 = 16169 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16169&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": "16169"        

    });
</script>

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