ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53473964

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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	10.17	-45.18	2	5	1	46	354.474	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	7.81	-11.29	1	5	0	45	353.466	5	↓ MOL2 SDF SMILES Flexibase

53474015

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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)	3.97	11.28	-42.87	2	4	1	37	358.893	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.97	8.91	-10.03	1	4	0	36	357.885	4	↓ MOL2 SDF SMILES Flexibase

53474071

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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)	3.20	11.28	-47.4	2	7	1	83	369.445	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.92	-14.26	1	7	0	81	368.437	5	↓ MOL2 SDF SMILES Flexibase

53474346

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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)	3.33	9.53	-45.68	2	6	1	55	384.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	7.16	-11.88	1	6	0	54	383.492	6	↓ MOL2 SDF SMILES Flexibase

69178853

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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)	4.64	11.89	-42.01	2	4	1	37	366.529	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	9.66	-10.13	1	4	0	36	365.521	5	↓ MOL2 SDF SMILES Flexibase

69178944

Analogs

23651463
23651465

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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)	4.81	12.09	-41.77	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	9.88	-9.6	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase

69178947

Analogs

23651463
23651465

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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)	4.81	12	-41.44	2	4	1	37	366.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.81	9.8	-9.48	1	4	0	36	365.521	6	↓ MOL2 SDF SMILES Flexibase

69212031

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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)	2.41	6.56	-46.32	3	5	1	57	326.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	4.2	-12	2	5	0	56	325.412	4	↓ MOL2 SDF SMILES Flexibase

69212032

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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)	2.85	6.62	-47.26	3	5	1	57	326.42	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	4.26	-13.44	2	5	0	56	325.412	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 54801
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 = 54801 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=54801&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": "54801"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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