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)	3.81	7.79	-43.11	3	1	1	28	242.317	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.61	-4.49	2	1	0	26	241.309	1	↓ MOL2 SDF SMILES Flexibase

52897559

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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)	3.81	7.8	-43.13	3	1	1	28	242.317	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.81	7.56	-3.62	2	1	0	26	241.309	1	↓ MOL2 SDF SMILES Flexibase

53303033

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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)	4.47	8.55	-4.64	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53303035

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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)	4.47	8.53	-3.77	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53303121

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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)	4.51	8.85	-38.16	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.56	-3.31	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

53303122

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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)	4.51	8.82	-38.29	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.63	-3.46	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

53303564

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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)	4.47	8.64	-4.41	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53303566

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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)	4.47	8.64	-4.44	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53303649

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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)	4.51	9.02	-40.51	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.75	-3.04	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

53303651

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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)	4.51	9.02	-40.48	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	8.83	-3.15	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

53328365

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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)	4.45	8.44	-4.77	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53328369

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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)	4.45	8.43	-3.84	1	1	0	20	252.357	1	↓ MOL2 SDF SMILES Flexibase

53328681

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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)	4.49	8.72	-38.28	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.47	-3.33	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

53328685

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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)	4.49	8.73	-38.48	3	1	1	28	252.381	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.49	8.54	-3.59	2	1	0	26	251.373	1	↓ MOL2 SDF SMILES Flexibase

60120399

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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)	4.36	7.64	-5.44	1	1	0	20	242.293	1	↓ MOL2 SDF SMILES Flexibase

60120400

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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)	4.36	7.64	-5.42	1	1	0	20	242.293	1	↓ MOL2 SDF SMILES Flexibase

60120411

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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)	4.19	7.57	-4.43	1	1	0	20	224.303	1	↓ MOL2 SDF SMILES Flexibase

60120413

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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)	4.19	7.57	-4.42	1	1	0	20	224.303	1	↓ MOL2 SDF SMILES Flexibase

70098330

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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)	3.88	7.45	-6.72	1	1	0	20	260.283	1	↓ MOL2 SDF SMILES Flexibase

70098331

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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)	3.88	7.45	-6.69	1	1	0	20	260.283	1	↓ MOL2 SDF SMILES Flexibase

70098361

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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)	4.66	8.06	-6.59	1	1	0	20	339.179	1	↓ MOL2 SDF SMILES Flexibase

70098362

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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)	4.66	8.06	-6.59	1	1	0	20	339.179	1	↓ MOL2 SDF SMILES Flexibase

70098524

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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)	3.92	7.85	-49.47	3	1	1	28	260.307	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.68	-6.58	2	1	0	26	259.299	1	↓ MOL2 SDF SMILES Flexibase

70098525

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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)	3.92	7.86	-49.44	3	1	1	28	260.307	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.62	-5.28	2	1	0	26	259.299	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31360
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 = 31360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31360&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": "31360"        

    });
</script>

ZINC 12

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