ZINC 12

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ZINC Item

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69461700

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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)	2.87	10.56	-27.98	1	3	1	22	304.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	10.1	-9.55	0	3	0	21	303.356	3	↓ MOL2 SDF SMILES Flexibase

69461702

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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)	2.87	10.64	-28.22	1	3	1	22	304.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.87	10.18	-10.01	0	3	0	21	303.356	3	↓ MOL2 SDF SMILES Flexibase

69486175

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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)	2.90	10.49	-30.18	1	3	1	22	304.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	10.02	-7.19	0	3	0	21	303.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	12.05	-98.69	2	3	2	24	305.372	3	↓ MOL2 SDF SMILES Flexibase

69486176

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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)	2.90	10.47	-29	1	3	1	22	304.364	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	10.01	-8.72	0	3	0	21	303.356	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	12.11	-96.39	2	3	2	24	305.372	3	↓ MOL2 SDF SMILES Flexibase

69490261

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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)	2.80	10.14	-31.31	1	3	1	22	286.374	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.68	-7.26	0	3	0	21	285.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	12.13	-102.78	2	3	2	24	287.382	3	↓ MOL2 SDF SMILES Flexibase

69490262

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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)	2.80	10.21	-29.86	1	3	1	22	286.374	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.80	9.75	-8.95	0	3	0	21	285.366	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.80	12.12	-100.46	2	3	2	24	287.382	3	↓ MOL2 SDF SMILES Flexibase

69516621

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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)	1.02	9.07	-31.63	1	5	1	43	325.436	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	8.58	-18.58	0	5	0	41	324.428	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.02	11.3	-99.96	2	5	2	44	326.444	4	↓ MOL2 SDF SMILES Flexibase

69807969

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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)	2.23	8.59	-32.25	1	4	1	32	302.373	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	8.11	-13.27	0	4	0	30	301.365	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	10.8	-105.55	2	4	2	33	303.381	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 340104
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 = 340104 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=340104&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": "340104"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results