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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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54930905

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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	7.57	-8.48	0	2	0	26	244.725	0	↓ MOL2 SDF SMILES Flexibase

54930951

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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)	DL
Ref Reference (pH 7)	2.97	5.92	-10.37	2	3	0	52	225.295	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.07	-29.76	3	3	1	53	226.303	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.02	-25.49	3	3	1	53	226.303	↓ MOL2 SDF SMILES Flexibase

54931037

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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)	3.35	6.84	-10.43	1	3	0	38	239.322	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	6.94	-24.12	2	3	1	39	240.33	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7	-27.55	2	3	1	39	240.33	1	↓ MOL2 SDF SMILES Flexibase

54931098

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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)	2.38	5.96	-10.86	1	3	0	38	211.268	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.12	-27.92	2	3	1	39	212.276	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.06	-24.58	2	3	1	39	212.276	1	↓ MOL2 SDF SMILES Flexibase

54931128

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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)	2.79	6.16	-26.32	2	4	1	48	256.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.07	-10.55	1	4	0	47	255.321	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	6.23	-29.05	2	4	1	48	256.329	3	↓ MOL2 SDF SMILES Flexibase

54931182

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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	6.77	-10.38	1	3	0	38	225.295	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.88	-24.35	2	3	1	39	226.303	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.93	-27.31	2	3	1	39	226.303	2	↓ MOL2 SDF SMILES Flexibase

54931212

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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)	3.29	6.93	-26.39	2	4	1	48	270.356	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	6.83	-10.19	1	4	0	47	269.348	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.29	6.99	-29.23	2	4	1	48	270.356	4	↓ MOL2 SDF SMILES Flexibase

54931266

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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)	3.25	7.53	-9.97	1	3	0	38	239.322	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.63	-24.38	2	3	1	39	240.33	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.25	7.69	-27.59	2	3	1	39	240.33	3	↓ MOL2 SDF SMILES Flexibase

54931318

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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)	2.73	5.77	-11.48	3	4	0	64	240.31	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	5.87	-26.04	4	4	1	65	241.318	1	↓ MOL2 SDF SMILES Flexibase

54931320

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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)	1.79	4.3	-28.56	4	5	1	74	243.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.79	4.19	-12.31	3	5	0	73	242.282	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 370696
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 = 370696 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=370696&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": "370696"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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