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)	2.25	6.95	-7.97	0	4	0	38	283.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	9.22	-48.23	1	4	1	39	284.383	4	↓ MOL2 SDF SMILES Flexibase

69485943

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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)	1.20	3.93	-10.29	2	5	0	72	347.216	3	↓ MOL2 SDF SMILES Flexibase

69485944

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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)	1.20	3.77	-12.79	2	5	0	72	347.216	3	↓ MOL2 SDF SMILES Flexibase

69489605

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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)	2.22	9.32	-39.14	1	4	1	39	284.383	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.05	-6.86	0	4	0	38	283.375	4	↓ MOL2 SDF SMILES Flexibase

69493395

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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)	2.80	7.57	-6.92	0	3	0	29	291.757	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	9.56	-47.82	1	3	1	30	292.765	2	↓ MOL2 SDF SMILES Flexibase

69493396

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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)	2.80	7.63	-7.27	0	3	0	29	291.757	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.80	9.57	-49.47	1	3	1	30	292.765	2	↓ MOL2 SDF SMILES Flexibase

69493439

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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)	1.91	6.16	-7.32	0	4	0	38	269.348	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.91	8.44	-39.74	1	4	1	39	270.356	3	↓ MOL2 SDF SMILES Flexibase

69493481

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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)	1.32	6.45	-9.26	0	4	0	53	268.295	2	↓ MOL2 SDF SMILES Flexibase

69493536

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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)	0.55	3.36	-10.98	2	5	0	72	286.31	3	↓ MOL2 SDF SMILES Flexibase

69493538

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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)	0.55	3.21	-13.48	2	5	0	72	286.31	3	↓ MOL2 SDF SMILES Flexibase

69521461

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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)	0.27	2.87	-14.36	2	5	0	72	268.32	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.27	5.14	-51.28	3	5	1	73	269.328	3	↓ MOL2 SDF SMILES Flexibase

69568451

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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)	1.76	8.16	-12.63	0	5	0	49	324.428	5	↓ MOL2 SDF SMILES Flexibase

69568454

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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)	1.76	8.19	-10.92	0	5	0	49	324.428	5	↓ MOL2 SDF SMILES Flexibase

69568596

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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	6.3	-10.34	0	4	0	53	282.322	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.41	8.57	-51.37	1	4	1	54	283.33	2	↓ MOL2 SDF SMILES Flexibase

69659292

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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)	0.39	3.29	-9.94	2	5	0	72	268.32	3	↓ MOL2 SDF SMILES Flexibase

69659295

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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)	0.39	3.15	-12.63	2	5	0	72	268.32	3	↓ MOL2 SDF SMILES Flexibase

69700110

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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)	0.42	5.94	-15.43	0	5	0	49	296.374	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	8.23	-52.15	1	5	1	51	297.382	3	↓ MOL2 SDF SMILES Flexibase

69773640

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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)	1.44	6.31	-12.22	1	5	0	58	310.401	4	↓ MOL2 SDF SMILES Flexibase

69773642

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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)	1.44	6.47	-9.32	1	5	0	58	310.401	4	↓ MOL2 SDF SMILES Flexibase

69871361

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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)	1.32	6.33	-9.85	0	4	0	53	268.295	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.32	8.61	-51.14	1	4	1	54	269.303	2	↓ MOL2 SDF SMILES Flexibase

69950685

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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)	1.77	6.72	-13.77	1	5	0	58	324.428	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.77	9	-50.9	2	5	1	59	325.436	5	↓ MOL2 SDF SMILES Flexibase

69951456

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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)	0.95	5.72	-57.72	3	5	1	73	297.382	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.95	3.45	-14.21	2	5	0	72	296.374	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 172722
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 = 172722 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=172722&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": "172722"        

    });
</script>

ZINC 12

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