ZINC 12

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)	1.50	6.3	-56.86	2	5	1	60	266.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.94	-8.79	1	5	0	56	265.386	7	↓ MOL2 SDF SMILES Flexibase

54747994

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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)	0.36	3.99	-57.37	2	6	1	69	268.366	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.36	2.65	-10.92	1	6	0	65	267.358	8	↓ MOL2 SDF SMILES Flexibase

54747995

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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)	0.00	2.17	-63.83	3	5	1	71	210.286	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.00	1.72	-9.68	2	5	0	70	209.278	4	↓ MOL2 SDF SMILES Flexibase

54747997

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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)	0.37	3.99	-56.25	2	5	1	60	224.313	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	2.56	-9.08	1	5	0	56	223.305	5	↓ MOL2 SDF SMILES Flexibase

54747999

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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)	0.75	4.85	-55.49	2	5	1	60	238.34	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	3.5	-8.95	1	5	0	56	237.332	6	↓ MOL2 SDF SMILES Flexibase

54748000

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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)	1.25	5.61	-56.45	2	5	1	60	252.367	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	4.26	-8.81	1	5	0	56	251.359	7	↓ MOL2 SDF SMILES Flexibase

54748002

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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)	1.05	5.39	-53.61	2	5	1	60	252.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.05	4.19	-8.83	1	5	0	56	251.359	6	↓ MOL2 SDF SMILES Flexibase

54748004

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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)	1.56	5.81	-50.32	2	5	1	60	266.394	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	4.59	-8.43	1	5	0	56	265.386	6	↓ MOL2 SDF SMILES Flexibase

54748059

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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)	1.86	6.8	-54.58	2	5	1	60	280.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.59	-9.08	1	5	0	56	279.413	7	↓ MOL2 SDF SMILES Flexibase

54748061

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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)	1.86	6.77	-53.15	2	5	1	60	280.421	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	5.56	-9.27	1	5	0	56	279.413	7	↓ MOL2 SDF SMILES Flexibase

54748064

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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)	0.72	4.5	-54.97	2	6	1	69	282.393	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	3.09	-11.85	1	6	0	65	281.385	8	↓ MOL2 SDF SMILES Flexibase

54748066

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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)	0.72	4.46	-53.54	2	6	1	69	282.393	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	3.05	-12.06	1	6	0	65	281.385	8	↓ MOL2 SDF SMILES Flexibase

54748067

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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)	0.36	2.63	-61.11	3	5	1	71	224.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.25	-10.26	2	5	0	70	223.305	4	↓ MOL2 SDF SMILES Flexibase

54748068

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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)	0.36	2.59	-59.23	3	5	1	71	224.313	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.21	-10.41	2	5	0	70	223.305	4	↓ MOL2 SDF SMILES Flexibase

54748069

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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)	0.74	4.51	-54.46	2	5	1	60	238.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.06	-9.32	1	5	0	56	237.332	5	↓ MOL2 SDF SMILES Flexibase

54748070

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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)	0.74	4.46	-52.82	2	5	1	60	238.34	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	3.03	-9.54	1	5	0	56	237.332	5	↓ MOL2 SDF SMILES Flexibase

54748071

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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)	1.11	5.36	-53.38	2	5	1	60	252.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	4	-7.59	1	5	0	56	251.359	6	↓ MOL2 SDF SMILES Flexibase

54748073

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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)	1.11	5.32	-52.01	2	5	1	60	252.367	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.11	3.96	-7.98	1	5	0	56	251.359	6	↓ MOL2 SDF SMILES Flexibase

54748075

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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)	1.62	6.11	-54.32	2	5	1	60	266.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.77	-7.47	1	5	0	56	265.386	7	↓ MOL2 SDF SMILES Flexibase

54748076

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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)	1.62	6.07	-52.89	2	5	1	60	266.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.62	4.73	-7.82	1	5	0	56	265.386	7	↓ MOL2 SDF SMILES Flexibase

54748077

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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)	1.41	5.9	-50.43	2	5	1	60	266.394	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.68	-9.12	1	5	0	56	265.386	6	↓ MOL2 SDF SMILES Flexibase

54748078

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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)	1.41	5.85	-49.06	2	5	1	60	266.394	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	4.64	-9.33	1	5	0	56	265.386	6	↓ MOL2 SDF SMILES Flexibase

54748083

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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)	1.92	6.3	-48.33	2	5	1	60	280.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.09	-8.76	1	5	0	56	279.413	6	↓ MOL2 SDF SMILES Flexibase

54748085

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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)	1.92	6.27	-46.95	2	5	1	60	280.421	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.92	5.05	-8.97	1	5	0	56	279.413	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 151614
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 = 151614 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151614&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": "151614"        

    });
</script>

ZINC 12

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