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)	2.87	-0.05	-15.49	0	6	0	61	356.422	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.87	0.46	-34.02	1	6	1	62	357.43	4	↓ MOL2 SDF SMILES Flexibase

67460160

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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)	1.39	5.92	-14.82	1	7	0	81	423.391	5	↓ MOL2 SDF SMILES Flexibase

67473422

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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)	2.32	3.55	-43.57	3	4	1	59	277.731	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	2.28	-7.4	2	4	0	54	276.723	1	↓ MOL2 SDF SMILES Flexibase

67560786

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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)	2.67	6.03	-40.49	3	6	1	76	390.891	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	4.14	-13.8	2	6	0	75	389.883	4	↓ MOL2 SDF SMILES Flexibase

67560791

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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)	2.67	6.29	-39.84	3	6	1	76	390.891	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	4.19	-12.34	2	6	0	75	389.883	4	↓ MOL2 SDF SMILES Flexibase

67561817

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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)	2.45	6.97	-12.93	1	6	0	80	388.851	4	↓ MOL2 SDF SMILES Flexibase

67561822

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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)	2.45	7	-12.87	1	6	0	80	388.851	4	↓ MOL2 SDF SMILES Flexibase

67562869

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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)	2.74	6.24	-16.93	1	6	0	72	376.84	4	↓ MOL2 SDF SMILES Flexibase

67562875

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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)	2.74	6.27	-17	1	6	0	72	376.84	4	↓ MOL2 SDF SMILES Flexibase

67726691

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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)	2.71	7.05	-8.69	1	6	0	80	388.851	4	↓ MOL2 SDF SMILES Flexibase

67739473

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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)	2.14	4.82	-13.51	1	6	0	72	362.813	4	↓ MOL2 SDF SMILES Flexibase

67741688

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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)	1.87	4.29	-48.74	4	6	1	90	376.864	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.93	-13.9	3	6	0	89	375.856	3	↓ MOL2 SDF SMILES Flexibase

67742532

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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)	4.27	8.62	-37.9	2	4	1	47	347.866	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	6.52	-6.62	1	4	0	46	346.858	3	↓ MOL2 SDF SMILES Flexibase

67934729

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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)	1.75	3.67	-50.72	4	6	1	90	416.807	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.3	-12.56	3	6	0	89	415.799	3	↓ MOL2 SDF SMILES Flexibase

67934844

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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)	2.80	4.82	-41.6	3	5	1	67	349.838	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	2.75	-9.17	2	5	0	66	348.83	4	↓ MOL2 SDF SMILES Flexibase

67934845

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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)	2.80	4.82	-40.43	3	5	1	67	349.838	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	2.69	-8.83	2	5	0	66	348.83	4	↓ MOL2 SDF SMILES Flexibase

67947349

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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)	1.09	2.94	-50.97	4	6	1	90	348.81	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	2.6	-15.2	3	6	0	89	347.802	2	↓ MOL2 SDF SMILES Flexibase

67956170

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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)	1.71	4.74	-48.29	3	6	1	76	362.837	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	2.65	-13.75	2	6	0	75	361.829	4	↓ MOL2 SDF SMILES Flexibase

67966074

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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)	2.98	4.27	-45.3	3	4	1	59	345.728	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	3.01	-6.55	2	4	0	54	344.72	2	↓ MOL2 SDF SMILES Flexibase

67966643

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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)	2.19	2.84	-42.48	4	6	1	90	348.81	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	1.06	-14.65	3	6	0	89	347.802	3	↓ MOL2 SDF SMILES Flexibase

67966646

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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)	2.19	2.87	-41.22	4	6	1	90	348.81	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	0.96	-14.19	3	6	0	89	347.802	3	↓ MOL2 SDF SMILES Flexibase

67966976

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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)	2.67	7.95	-41.99	2	6	1	67	390.891	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	5.92	-12.52	1	6	0	66	389.883	5	↓ MOL2 SDF SMILES Flexibase

67974236

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Popular Name: methyl methyl

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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)	2.76	4.98	-10.34	1	6	0	72	362.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	7.03	-39.49	2	6	1	73	363.821	4	↓ MOL2 SDF SMILES Flexibase

67974237

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Popular Name: methyl methyl

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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)	2.76	4.91	-11.63	1	6	0	72	362.813	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.76	6.81	-40.08	2	6	1	73	363.821	4	↓ MOL2 SDF SMILES Flexibase

67974597

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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)	1.57	3.2	-45	4	6	1	90	348.81	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	1.12	-12.77	3	6	0	89	347.802	4	↓ MOL2 SDF SMILES Flexibase

67975193

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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)	3.43	7.37	-37.68	2	5	1	56	363.865	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	5.2	-8.34	1	5	0	55	362.857	6	↓ MOL2 SDF SMILES Flexibase

67982886

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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)	1.92	6.41	-45.56	2	6	1	67	362.837	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 88377
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 = 88377 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=88377&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": "88377"        

    });
</script>

ZINC 12

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