ZINC 12

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69466629

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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	5.93	-9.48	1	4	0	47	268.316	3	↓ MOL2 SDF SMILES Flexibase

69466630

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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	5.9	-9.62	1	4	0	47	268.316	3	↓ MOL2 SDF SMILES Flexibase

69466727

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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)	2.70	5.16	-9.1	1	3	0	38	238.29	2	↓ MOL2 SDF SMILES Flexibase

69466730

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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)	2.70	5.39	-8.65	1	3	0	38	238.29	2	↓ MOL2 SDF SMILES Flexibase

69467856

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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)	2.75	5.6	-52.48	3	3	1	45	238.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.28	-8.05	2	3	0	44	237.306	2	↓ MOL2 SDF SMILES Flexibase

69467858

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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)	2.75	5.6	-49.13	3	3	1	45	238.314	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	5.26	-6.44	2	3	0	44	237.306	2	↓ MOL2 SDF SMILES Flexibase

69467860

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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)	3.12	7.34	-46.34	2	3	1	34	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	7.48	-7.15	1	3	0	30	251.333	3	↓ MOL2 SDF SMILES Flexibase

69467862

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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)	3.12	7.45	-45.91	2	3	1	34	252.341	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	6.92	-6.4	1	3	0	30	251.333	3	↓ MOL2 SDF SMILES Flexibase

69467863

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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)	3.50	8.23	-43.92	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.05	-6.12	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69467865

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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)	3.50	8.28	-43.79	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.41	-6.52	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69467866

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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)	4.00	8.98	-44.72	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.8	-5.98	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69467868

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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)	4.00	9.04	-44.41	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.17	-6.39	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69468776

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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)	3.09	6.54	-9.22	1	4	0	47	282.343	4	↓ MOL2 SDF SMILES Flexibase

69468778

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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)	3.09	6.77	-9.57	1	4	0	47	282.343	4	↓ MOL2 SDF SMILES Flexibase

69469103

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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)	3.58	7.11	-8.2	1	3	0	38	266.344	4	↓ MOL2 SDF SMILES Flexibase

69469104

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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)	3.58	6.95	-8.2	1	3	0	38	266.344	4	↓ MOL2 SDF SMILES Flexibase

69469105

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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)	3.08	6.33	-8.46	1	3	0	38	252.317	3	↓ MOL2 SDF SMILES Flexibase

69469108

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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)	3.08	5.99	-8.3	1	3	0	38	252.317	3	↓ MOL2 SDF SMILES Flexibase

69472161

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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)	3.63	7.26	-50.78	3	3	1	45	266.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.91	-7.14	2	3	0	44	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472162

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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)	3.63	7.23	-49.04	3	3	1	45	266.368	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	6.88	-6.07	2	3	0	44	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472164

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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)	3.12	6.5	-51.08	3	3	1	45	252.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	6.15	-7.32	2	3	0	44	251.333	3	↓ MOL2 SDF SMILES Flexibase

69472166

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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)	3.12	6.47	-49.02	3	3	1	45	252.341	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	6.13	-6.35	2	3	0	44	251.333	3	↓ MOL2 SDF SMILES Flexibase

69472168

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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)	4.00	9.06	-44.5	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	8.38	-7.36	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472170

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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)	4.00	9	-45.05	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.00	7.25	-5.26	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472172

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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)	3.50	8.3	-44.72	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	7.95	-7.41	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472175

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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)	3.50	8.26	-45.04	2	3	1	34	266.368	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.50	6.5	-5.51	1	3	0	30	265.36	4	↓ MOL2 SDF SMILES Flexibase

69472177

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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)	3.87	9.02	-41.6	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.27	-5.58	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

69472180

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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)	3.87	8.91	-43.51	2	3	1	34	280.395	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.87	8.34	-5.91	1	3	0	30	279.387	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 270700
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 = 270700 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=270700&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": "270700"        

    });
</script>

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