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)	1.42	5.07	-48.76	2	3	1	37	223.34	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	3.74	-6.09	1	3	0	32	222.332	1	↓ MOL2 SDF SMILES Flexibase

68913017

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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)	1.42	5.61	-48.55	2	3	1	37	223.34	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.36	-5.73	1	3	0	32	222.332	1	↓ MOL2 SDF SMILES Flexibase

68913021

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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)	1.42	5.66	-47.36	2	3	1	37	223.34	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.42	4.31	-5.77	1	3	0	32	222.332	1	↓ MOL2 SDF SMILES Flexibase

55067577

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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)	1.67	8.52	-47.49	1	5	0	65	294.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.66	-46.47	0	5	-1	64	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	6.58	-36.41	2	5	1	62	295.403	4	↓ MOL2 SDF SMILES Flexibase

55067580

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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)	1.67	8.54	-53.45	1	5	0	65	294.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	6.91	-48.01	0	5	-1	64	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	6.68	-38.82	2	5	1	62	295.403	4	↓ MOL2 SDF SMILES Flexibase

55067582

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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)	1.67	9.52	-64.33	1	5	0	65	294.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.79	-55.81	0	5	-1	64	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.47	-41.11	2	5	1	62	295.403	4	↓ MOL2 SDF SMILES Flexibase

55067585

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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)	1.67	9.48	-67.57	1	5	0	65	294.395	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.67	7.68	-54.55	0	5	-1	64	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.67	7.41	-41.14	2	5	1	62	295.403	4	↓ MOL2 SDF SMILES Flexibase

70005603

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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)	0.76	2.57	-18.26	0	5	0	58	300.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.79	-60.39	1	5	1	59	301.432	4	↓ MOL2 SDF SMILES Flexibase

70005605

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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)	0.76	2.62	-18.41	0	5	0	58	300.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	4.83	-60.25	1	5	1	59	301.432	4	↓ MOL2 SDF SMILES Flexibase

48945664

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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)	1.65	8.38	-56.89	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.31	-48.15	0	5	-1	64	293.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.33	-37.54	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

48945665

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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)	1.65	9.1	-66.36	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	7.04	-54.76	0	5	-1	64	293.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.97	-39.47	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

48945666

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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)	1.65	8.51	-69.57	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.45	-60.3	0	5	-1	64	293.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	7.07	-39.52	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

48945667

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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)	1.65	8.54	-47.32	1	5	0	65	294.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.65	6.48	-46.94	0	5	-1	64	293.387	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	6.35	-35.84	2	5	1	62	295.403	3	↓ MOL2 SDF SMILES Flexibase

49245450

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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)	0.66	5.79	-16.9	0	5	0	50	266.341	3	↓ MOL2 SDF SMILES Flexibase

49245451

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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)	0.66	5.83	-13.36	0	5	0	50	266.341	3	↓ MOL2 SDF SMILES Flexibase

37835457

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339414

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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)	0.62	5.72	-46.38	0	5	-1	64	275.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	7.99	-48.36	1	5	0	65	276.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	3.79	-9.26	1	5	0	61	276.336	3	↓ MOL2 SDF SMILES Flexibase

37835458

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339414

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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)	0.62	6.69	-56.74	0	5	-1	64	275.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	8.93	-73.25	1	5	0	65	276.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	4.55	-10.88	1	5	0	61	276.336	3	↓ MOL2 SDF SMILES Flexibase

37835459

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339414

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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)	0.62	6.09	-59.63	0	5	-1	64	275.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	8.34	-71.24	1	5	0	65	276.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	4.67	-10.9	1	5	0	61	276.336	3	↓ MOL2 SDF SMILES Flexibase

37835460

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339414

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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)	0.62	6.13	-46.68	0	5	-1	64	275.328	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	8.37	-48.31	1	5	0	65	276.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.62	3.92	-9.36	1	5	0	61	276.336	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 36745
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 = 36745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=36745&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": "36745"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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