ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

60322411

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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)	2.88	11.39	-62.93	1	10	-1	138	525.57	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.88	11.69	-21	2	10	0	136	526.578	7	↓ MOL2 SDF SMILES Flexibase

60322595

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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)	2.88	11.42	-61.67	1	10	-1	138	525.57	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.88	11.77	-21.37	2	10	0	136	526.578	7	↓ MOL2 SDF SMILES Flexibase

60322609

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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)	3.32	12.02	-63.17	1	10	-1	138	539.597	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	12.37	-21.25	2	10	0	136	540.605	7	↓ MOL2 SDF SMILES Flexibase

60322690

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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)	2.60	10.81	-61.49	1	10	-1	138	529.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.60	11.16	-21.45	2	10	0	136	530.541	7	↓ MOL2 SDF SMILES Flexibase

60322706

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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)	3.04	11.45	-62.76	1	10	-1	138	543.56	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	11.75	-21.12	2	10	0	136	544.568	7	↓ MOL2 SDF SMILES Flexibase

60322820

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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)	2.55	11.22	-60.28	1	10	-1	138	529.533	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	11.57	-21.09	2	10	0	136	530.541	7	↓ MOL2 SDF SMILES Flexibase

60322835

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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)	2.99	11.27	-66.13	1	10	-1	138	543.56	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	11.57	-23.31	2	10	0	136	544.568	7	↓ MOL2 SDF SMILES Flexibase

60323001

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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)	3.11	11.27	-60.97	1	10	-1	138	545.988	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	11.61	-20.95	2	10	0	136	546.996	7	↓ MOL2 SDF SMILES Flexibase

60323019

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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)	3.55	11.9	-62.29	1	10	-1	138	560.015	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	12.2	-20.65	2	10	0	136	561.023	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 199227
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 = 199227 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=199227&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": "199227"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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