ZINC 12

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	2.88	-34.47	4	5	1	82	221.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.72	-8.53	3	5	0	81	220.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	2.95	-31.52	4	5	1	82	221.284	4	↓ MOL2 SDF SMILES Flexibase

69674073

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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)	0.75	3.01	-34.57	4	5	1	82	221.284	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.84	-8.64	3	5	0	81	220.276	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.75	3.07	-31.78	4	5	1	82	221.284	4	↓ MOL2 SDF SMILES Flexibase

69674201

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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)	0.51	2.57	-9.49	4	6	0	93	235.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	2.8	-31.81	5	6	1	94	236.299	5	↓ MOL2 SDF SMILES Flexibase

69674206

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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)	0.51	2.7	-9.64	4	6	0	93	235.291	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.51	2.93	-32.1	5	6	1	94	236.299	5	↓ MOL2 SDF SMILES Flexibase

69674259

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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)	1.04	3.19	-8.95	4	6	0	93	249.318	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	3.42	-31.62	5	6	1	94	250.326	6	↓ MOL2 SDF SMILES Flexibase

69674261

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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)	1.04	3.31	-9.12	4	6	0	93	249.318	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.04	3.54	-31.9	5	6	1	94	250.326	6	↓ MOL2 SDF SMILES Flexibase

70102978

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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)	2.48	4.98	-5.63	1	4	0	55	253.733	5	↓ MOL2 SDF SMILES Flexibase

70102979

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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)	2.48	5.09	-5.71	1	4	0	55	253.733	5	↓ MOL2 SDF SMILES Flexibase

70109269

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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)	2.00	5.36	-31.62	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.2	-7.33	2	5	0	67	262.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.42	-29.69	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase

70109270

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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)	2.00	5.48	-31.72	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	5.32	-7.38	2	5	0	67	262.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	5.55	-29.99	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase

70109301

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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)	1.50	4.6	-31.35	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.44	-7.67	2	5	0	67	248.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	4.67	-29.57	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase

70109302

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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)	1.50	4.73	-31.44	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.50	4.57	-7.8	2	5	0	67	248.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.50	4.8	-29.88	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase

70109325

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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)	1.12	3.79	-31.94	3	5	1	68	235.311	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.63	-8.18	2	5	0	67	234.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	3.86	-29.87	3	5	1	68	235.311	5	↓ MOL2 SDF SMILES Flexibase

70109326

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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)	1.12	3.92	-32.03	3	5	1	68	235.311	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	3.75	-8.32	2	5	0	67	234.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.12	3.98	-30.13	3	5	1	68	235.311	5	↓ MOL2 SDF SMILES Flexibase

70109395

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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)	1.28	3.5	-33.99	4	5	1	82	235.311	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.34	-8	3	5	0	81	234.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.56	-31.29	4	5	1	82	235.311	5	↓ MOL2 SDF SMILES Flexibase

70109396

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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)	1.28	3.62	-34.11	4	5	1	82	235.311	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	3.45	-8.1	3	5	0	81	234.303	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.28	3.68	-31.63	4	5	1	82	235.311	5	↓ MOL2 SDF SMILES Flexibase

70109423

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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)	2.54	5.98	-31.22	3	5	1	68	277.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.82	-6.84	2	5	0	67	276.384	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	6.04	-29.54	3	5	1	68	277.392	8	↓ MOL2 SDF SMILES Flexibase

70109424

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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)	2.54	6.09	-31.31	3	5	1	68	277.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.93	-6.93	2	5	0	67	276.384	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.54	6.16	-29.89	3	5	1	68	277.392	8	↓ MOL2 SDF SMILES Flexibase

70109457

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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)	2.03	5.22	-30.91	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.06	-7.13	2	5	0	67	262.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.29	-29.46	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase

70109458

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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)	2.03	5.34	-31.01	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.18	-7.27	2	5	0	67	262.357	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.03	5.41	-29.69	3	5	1	68	263.365	7	↓ MOL2 SDF SMILES Flexibase

70109475

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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)	1.66	4.41	-31.48	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.25	-7.76	2	5	0	67	248.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.48	-29.66	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase

70109476

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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)	1.66	4.53	-31.55	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	4.36	-7.81	2	5	0	67	248.33	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.66	4.59	-29.96	3	5	1	68	249.338	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 387290
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 = 387290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=387290&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": "387290"        

    });
</script>

ZINC 12

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