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ZINC 12

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ZINC Item

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54744163

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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	6.29	-9.39	0	4	0	44	212.684	4	↓ MOL2 SDF SMILES Flexibase

54748234

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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)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.83	7.39	-52.66	2	5	1	60	250.37	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.13	-7.45	1	5	0	56	249.362	7	↓ MOL2 SDF SMILES Flexibase

54748235

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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)	0.69	5.09	-54.04	2	6	1	69	252.342	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	3.69	-9.66	1	6	0	65	251.334	8	↓ MOL2 SDF SMILES Flexibase

54748236

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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	3.19	-60.41	3	5	1	71	194.262	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.34	2.81	-10.75	2	5	0	70	193.254	4	↓ MOL2 SDF SMILES Flexibase

54748237

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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)	0.71	5.08	-53.52	2	5	1	60	208.289	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	3.61	-7.9	1	5	0	56	207.281	5	↓ MOL2 SDF SMILES Flexibase

54748238

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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)	1.08	5.95	-52.4	2	5	1	60	222.316	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	4.53	-7.69	1	5	0	56	221.308	6	↓ MOL2 SDF SMILES Flexibase

54748239

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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)	1.59	6.7	-53.22	2	5	1	60	236.343	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.31	-7.56	1	5	0	56	235.335	7	↓ MOL2 SDF SMILES Flexibase

54748240

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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)	1.38	6.49	-49.27	2	5	1	60	236.343	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	5.22	-7.37	1	5	0	56	235.335	6	↓ MOL2 SDF SMILES Flexibase

54748242

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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)	1.90	6.91	-46.93	2	5	1	60	250.37	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.90	5.63	-7.29	1	5	0	56	249.362	6	↓ MOL2 SDF SMILES Flexibase

49236464

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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)	1.76	5.71	-37.09	0	4	-1	44	195.271	3	↓ MOL2 SDF SMILES Flexibase

49236486

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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)	1.21	7.02	-40.43	0	6	-1	84	253.307	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151615
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 = 151615 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151615&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": "151615"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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