ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69520738

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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)	1.78	5.2	-9.8	1	6	0	71	300.24	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	5.18	-40.89	0	6	-1	69	299.232	5	↓ MOL2 SDF SMILES Flexibase

70008223

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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)	1.62	5.08	-10.28	1	6	0	71	312.732	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.62	5.06	-41.92	0	6	-1	69	311.724	6	↓ MOL2 SDF SMILES Flexibase

48938830

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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)	2.15	5.04	-7.57	1	5	0	62	285.134	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.15	5.02	-35.9	0	5	-1	60	284.126	3	↓ MOL2 SDF SMILES Flexibase

48940120

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Popular Name: methyl methyl

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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)	0.72	5.43	-11.41	1	7	0	88	274.28	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	5.41	-42.31	0	7	-1	86	273.272	6	↓ MOL2 SDF SMILES Flexibase

48940196

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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)	1.96	5.96	-7.64	1	5	0	62	262.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.94	-37.99	0	5	-1	60	261.28	4	↓ MOL2 SDF SMILES Flexibase

48940198

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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)	1.96	5.61	-8.45	1	5	0	62	262.288	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.96	5.59	-37.28	0	5	-1	60	261.28	4	↓ MOL2 SDF SMILES Flexibase

49316775

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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)	1.73	5.04	-10.61	1	5	0	62	284.241	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.02	-40.2	0	5	-1	60	283.233	4	↓ MOL2 SDF SMILES Flexibase

49319136

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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)	1.47	6.23	-8.2	1	5	0	62	254.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	6.21	-39.12	0	5	-1	60	253.285	4	↓ MOL2 SDF SMILES Flexibase

49319608

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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)	-0.34	0.79	-18.31	3	7	0	105	259.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.34	0.77	-50.4	2	7	-1	103	258.261	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 368556
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 = 368556 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=368556&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": "368556"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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