ZINC 12

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69466774

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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)	2.73	5.68	-9.21	1	3	0	38	238.29	2	↓ MOL2 SDF SMILES Flexibase

69466776

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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)	2.73	5.6	-9.2	1	3	0	38	238.29	2	↓ MOL2 SDF SMILES Flexibase

69466783

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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	4.97	-10.92	1	4	0	47	268.316	3	↓ MOL2 SDF SMILES Flexibase

69466785

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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	4.9	-10.84	1	4	0	47	268.316	3	↓ MOL2 SDF SMILES Flexibase

69467869

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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)	2.77	6.05	-54.46	3	3	1	45	238.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.74	-8.21	2	3	0	44	237.306	2	↓ MOL2 SDF SMILES Flexibase

69467871

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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)	2.77	6.01	-53.83	3	3	1	45	238.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	5.68	-8.16	2	3	0	44	237.306	2	↓ MOL2 SDF SMILES Flexibase

69467873

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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)	3.15	7.83	-47.73	2	3	1	34	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.69	-7.32	1	3	0	30	251.333	3	↓ MOL2 SDF SMILES Flexibase

69467874

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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)	3.15	7.75	-47.33	2	3	1	34	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.66	-7.08	1	3	0	30	251.333	3	↓ MOL2 SDF SMILES Flexibase

69467876

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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)	3.52	8.51	-45.43	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.62	-7.05	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69467877

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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)	3.52	8.56	-45.05	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.58	-6.8	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69467879

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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)	4.02	9.26	-46.33	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.45	-7.03	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69467881

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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)	4.02	9.32	-45.86	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.34	-7.28	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69469262

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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)	3.61	7.11	-8.62	1	3	0	38	266.344	4	↓ MOL2 SDF SMILES Flexibase

69469264

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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)	3.61	7.22	-8.62	1	3	0	38	266.344	4	↓ MOL2 SDF SMILES Flexibase

69469265

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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	6.34	-8.93	1	3	0	38	252.317	3	↓ MOL2 SDF SMILES Flexibase

69469266

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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	6.46	-8.9	1	3	0	38	252.317	3	↓ MOL2 SDF SMILES Flexibase

69469282

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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)	3.14	5.64	-10.63	1	4	0	47	282.343	4	↓ MOL2 SDF SMILES Flexibase

69469284

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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)	3.14	5.75	-10.58	1	4	0	47	282.343	4	↓ MOL2 SDF SMILES Flexibase

69472181

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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)	3.65	7.52	-54.28	3	3	1	45	266.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.19	-7.7	2	3	0	44	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472182

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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)	3.65	7.62	-53.85	3	3	1	45	266.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.65	7.29	-7.49	2	3	0	44	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472184

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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)	3.15	6.77	-54.26	3	3	1	45	252.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.47	-7.94	2	3	0	44	251.333	3	↓ MOL2 SDF SMILES Flexibase

69472185

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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)	3.15	6.87	-53.75	3	3	1	45	252.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.15	6.54	-8.01	2	3	0	44	251.333	3	↓ MOL2 SDF SMILES Flexibase

69472187

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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)	4.02	9.27	-47.58	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.19	-6.89	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472189

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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)	4.02	9.38	-47.16	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.28	-6.55	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472190

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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)	3.52	8.52	-47.63	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.46	-7.16	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472192

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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)	3.52	8.63	-47.13	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	7.52	-6.83	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472193

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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)	3.90	8.96	-45.27	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.3	-6.85	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472195

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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)	3.90	9.42	-44.94	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.90	8.46	-6.54	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 270793
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 = 270793 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=270793&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": "270793"        

    });
</script>

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