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)	2.67	8.5	-53.74	2	5	1	54	415.327	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.67	6.59	-15.25	1	5	0	53	414.319	6	↓ MOL2 SDF SMILES Flexibase

53309414

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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)	1.45	3.9	-28.37	2	8	0	91	388.468	9	↓ MOL2 SDF SMILES Flexibase

53316226

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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	3.05	-24.21	1	7	0	87	353.444	5	↓ MOL2 SDF SMILES Flexibase

36110158

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25135899

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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)	0.01	4.77	-21.9	1	6	0	70	303.362	4	↓ MOL2 SDF SMILES Flexibase

36110159

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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)	0.41	5.36	-20.56	1	6	0	70	317.389	4	↓ MOL2 SDF SMILES Flexibase

36110172

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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)	0.83	5.96	-21.88	1	6	0	70	331.416	4	↓ MOL2 SDF SMILES Flexibase

36110174

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36656175
25135896
25516859
35709050
35709100

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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)	1.71	7.04	-21.27	1	6	0	70	359.47	5	↓ MOL2 SDF SMILES Flexibase

21534864

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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)	1.52	7.47	-15.07	1	6	0	76	356.47	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	8.85	-57.88	2	6	1	81	357.478	8	↓ MOL2 SDF SMILES Flexibase

65314940

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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)	1.30	6.97	-54.11	2	5	1	57	383.31	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.30	5.67	-13.63	1	5	0	53	382.302	5	↓ MOL2 SDF SMILES Flexibase

65314941

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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)	0.53	5.64	-56.73	2	6	1	66	334.44	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	4.35	-17.67	1	6	0	62	333.432	6	↓ MOL2 SDF SMILES Flexibase

65314942

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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)	1.99	8.27	-54.08	2	6	1	66	376.521	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	6.98	-12.49	1	6	0	62	375.513	9	↓ MOL2 SDF SMILES Flexibase

65314943

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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)	-0.29	5.24	-59.52	3	7	1	86	361.466	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.29	3.95	-18.63	2	7	0	82	360.458	6	↓ MOL2 SDF SMILES Flexibase

65314944

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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)	0.93	6.68	-54.32	2	6	1	66	348.467	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.93	5.39	-12.85	1	6	0	62	347.459	7	↓ MOL2 SDF SMILES Flexibase

65314945

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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	6.46	-56.52	2	5	1	57	340.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	5.16	-16.13	1	5	0	53	339.386	5	↓ MOL2 SDF SMILES Flexibase

65314946

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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)	0.25	6.74	-57.51	2	6	1	81	329.424	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.25	5.45	-16.29	1	6	0	76	328.416	5	↓ MOL2 SDF SMILES Flexibase

65314947

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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)	0.54	4.95	-55.22	2	7	1	76	364.466	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.54	3.66	-15.74	1	7	0	71	363.458	7	↓ MOL2 SDF SMILES Flexibase

65314948

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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)	0.50	6.33	-54.73	2	5	1	57	304.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	5.04	-15.04	1	5	0	53	303.406	5	↓ MOL2 SDF SMILES Flexibase

65314951

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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)	-0.16	5.3	-55.43	2	7	1	76	350.439	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	4.01	-16.11	1	7	0	71	349.431	7	↓ MOL2 SDF SMILES Flexibase

65314952

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34943322

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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)	0.26	5.39	-52.74	2	6	1	66	320.413	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	4.11	-13.58	1	6	0	62	319.405	6	↓ MOL2 SDF SMILES Flexibase

55074704

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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)	2.90	6.75	-15.98	1	5	0	53	359.514	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	8.89	-51.16	2	5	1	54	360.522	5	↓ MOL2 SDF SMILES Flexibase

69873578

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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)	-0.09	4.64	-21.74	1	7	0	79	347.415	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13130
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 = 13130 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13130&filter.purchasability=annotated

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<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": "13130"        

    });
</script>

ZINC 12

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