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ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53374235

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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)	1.81	5.2	-44.48	2	2	1	20	243.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.81	3.84	-3.61	1	2	0	15	242.413	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.81	5.94	-39.12	2	2	1	16	243.421	5	↓ MOL2 SDF SMILES Flexibase

53374404

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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)	2.19	5.78	-44.45	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	4.4	-3.77	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	6.48	-39.66	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53374408

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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)	2.61	5.83	-48.79	2	2	1	20	277.866	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.61	4.47	-3.62	1	2	0	15	276.858	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.55	-40.99	2	2	1	16	277.866	5	↓ MOL2 SDF SMILES Flexibase

53374424

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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)	2.03	6.03	-44.35	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	4.67	-3.8	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	6.76	-39.21	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53374432

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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	5.81	-47.62	2	2	1	20	322.317	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.55	4.45	-3.31	1	2	0	15	321.309	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.55	6.55	-40.1	2	2	1	16	322.317	5	↓ MOL2 SDF SMILES Flexibase

53374456

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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)	2.37	5.71	-41.42	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.51	-3.12	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.6	-38.78	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53374458

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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)	2.37	5.71	-41.51	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.53	-3.51	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.63	-39.73	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53488838

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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)	2.14	6.2	-42.84	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.88	-2.9	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.56	-34.79	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

53488840

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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)	2.14	6.16	-42.79	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.47	-3.07	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.68	-34.38	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

69762030

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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)	2.14	5.7	-44.55	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.36	-3.05	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.38	-36.59	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

69762031

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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)	2.14	5.7	-44.65	2	2	1	20	257.448	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	4.36	-3.22	1	2	0	15	256.44	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	6.38	-36.7	2	2	1	16	257.448	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 53361
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 = 53361 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=53361&filter.purchasability=annotated

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<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": "53361"        

    });
</script>

ZINC 12

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