ZINC 12

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ZINC Item

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70101088

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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)	4.58	6.3	-30	4	3	1	52	321.242	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	5.87	-4.34	3	3	0	51	320.234	4	↓ MOL2 SDF SMILES Flexibase

70101089

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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)	4.58	6.65	-30.06	4	3	1	52	321.242	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.58	6.22	-4.47	3	3	0	51	320.234	4	↓ MOL2 SDF SMILES Flexibase

70102788

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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)	4.17	8.08	-26.61	2	2	1	26	227.331	4	↓ MOL2 SDF SMILES Flexibase

70102789

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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)	4.17	8.15	-26.64	2	2	1	26	227.331	4	↓ MOL2 SDF SMILES Flexibase

70102878

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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)	4.61	8.65	-23.68	2	2	1	26	241.358	4	↓ MOL2 SDF SMILES Flexibase

70102879

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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)	4.61	8.72	-23.68	2	2	1	26	241.358	4	↓ MOL2 SDF SMILES Flexibase

70102914

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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)	4.82	8.58	-29.17	2	2	1	26	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.16	-5.85	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

70102915

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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)	4.82	8.65	-29.22	2	2	1	26	261.776	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.82	8.23	-5.82	1	2	0	25	260.768	4	↓ MOL2 SDF SMILES Flexibase

70103174

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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)	4.70	8.42	-26.66	2	2	1	26	241.358	5	↓ MOL2 SDF SMILES Flexibase

70103175

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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)	4.70	8.5	-26.68	2	2	1	26	241.358	5	↓ MOL2 SDF SMILES Flexibase

70103244

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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)	5.14	8.98	-23.71	2	2	1	26	255.385	5	↓ MOL2 SDF SMILES Flexibase

70103245

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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)	5.14	9.07	-23.73	2	2	1	26	255.385	5	↓ MOL2 SDF SMILES Flexibase

70103272

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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)	5.36	8.91	-29.2	2	2	1	26	275.803	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.49	-5.82	1	2	0	25	274.795	5	↓ MOL2 SDF SMILES Flexibase

70103273

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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)	5.36	9	-29.26	2	2	1	26	275.803	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	8.58	-5.84	1	2	0	25	274.795	5	↓ MOL2 SDF SMILES Flexibase

70104748

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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)	3.95	7.08	-37.39	4	3	1	52	286.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.65	-8.08	3	3	0	51	285.416	5	↓ MOL2 SDF SMILES Flexibase

70104749

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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)	3.95	7.13	-37.55	4	3	1	52	286.424	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	6.71	-8.23	3	3	0	51	285.416	5	↓ MOL2 SDF SMILES Flexibase

70104796

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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)	4.48	7.17	-37.6	4	3	1	52	300.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	6.75	-7.28	3	3	0	51	299.443	6	↓ MOL2 SDF SMILES Flexibase

70104797

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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)	4.48	7.87	-37.75	4	3	1	52	300.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.48	7.45	-8.51	3	3	0	51	299.443	6	↓ MOL2 SDF SMILES Flexibase

70105040

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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)	3.72	8.47	-36.61	2	4	0	66	270.332	5	↓ MOL2 SDF SMILES Flexibase

70105041

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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)	3.72	8.61	-36.06	2	4	0	66	270.332	5	↓ MOL2 SDF SMILES Flexibase

70105048

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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)	4.20	8.6	-28.69	2	4	0	66	270.332	5	↓ MOL2 SDF SMILES Flexibase

70105049

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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)	4.20	8.67	-28.8	2	4	0	66	270.332	5	↓ MOL2 SDF SMILES Flexibase

70105090

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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)	4.26	8.8	-36.11	2	4	0	66	284.359	6	↓ MOL2 SDF SMILES Flexibase

70105091

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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)	4.26	9.21	-35.9	2	4	0	66	284.359	6	↓ MOL2 SDF SMILES Flexibase

70105098

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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)	4.73	8.94	-29.06	2	4	0	66	284.359	6	↓ MOL2 SDF SMILES Flexibase

70105099

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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)	4.73	9.02	-29.08	2	4	0	66	284.359	6	↓ MOL2 SDF SMILES Flexibase

70109929

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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)	5.12	6.73	-30.13	4	3	1	52	335.269	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	6.3	-3.82	3	3	0	51	334.261	5	↓ MOL2 SDF SMILES Flexibase

70109930

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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)	5.12	7.51	-30.41	4	3	1	52	335.269	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.12	7.07	-4.34	3	3	0	51	334.261	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 521980
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 = 521980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=521980&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": "521980"        

    });
</script>

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