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)	-1.11	0.81	-48.04	4	5	1	73	241.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.11	0.47	-9.16	3	5	0	71	240.332	2	↓ MOL2 SDF SMILES Flexibase

54864397

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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	0.82	-48.19	4	5	1	73	241.34	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.11	0.49	-9.2	3	5	0	71	240.332	2	↓ MOL2 SDF SMILES Flexibase

54864403

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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	-0.36	-50.39	4	5	1	73	213.286	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	-0.77	-8.86	3	5	0	71	212.278	2	↓ MOL2 SDF SMILES Flexibase

54864413

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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)	-1.33	0.31	-49.08	4	5	1	73	227.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.02	-8.94	3	5	0	71	226.305	2	↓ MOL2 SDF SMILES Flexibase

54864414

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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)	-1.33	0.31	-49.29	4	5	1	73	227.313	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.33	-0.02	-8.18	3	5	0	71	226.305	2	↓ MOL2 SDF SMILES Flexibase

54901107

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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)	1.14	2.53	-42.81	3	5	1	62	255.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	1.24	-9.05	2	5	0	57	254.359	3	↓ MOL2 SDF SMILES Flexibase

54901110

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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)	1.14	2.55	-42.98	3	5	1	62	255.367	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	1.24	-8.58	2	5	0	57	254.359	3	↓ MOL2 SDF SMILES Flexibase

54901112

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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	3.35	-41.88	3	5	1	62	269.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.17	-8.75	2	5	0	57	268.386	4	↓ MOL2 SDF SMILES Flexibase

54901114

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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	3.37	-41.33	3	5	1	62	269.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.52	2.17	-8.31	2	5	0	57	268.386	4	↓ MOL2 SDF SMILES Flexibase

54901119

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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)	2.02	4.11	-42.52	3	5	1	62	283.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.93	-8.65	2	5	0	57	282.413	5	↓ MOL2 SDF SMILES Flexibase

54901121

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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)	2.02	4.14	-41.94	3	5	1	62	283.421	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.02	2.92	-8.22	2	5	0	57	282.413	5	↓ MOL2 SDF SMILES Flexibase

54901134

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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	1.52	-44.88	3	5	1	62	227.313	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	0.07	-8.44	2	5	0	57	226.305	3	↓ MOL2 SDF SMILES Flexibase

54901135

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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	2.37	-44	3	5	1	62	241.34	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.01	-8.22	2	5	0	57	240.332	4	↓ MOL2 SDF SMILES Flexibase

54901138

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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)	1.24	3.12	-44.81	3	5	1	62	255.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.24	1.76	-8.12	2	5	0	57	254.359	5	↓ MOL2 SDF SMILES Flexibase

54901142

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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)	1.03	2.89	-42.22	3	5	1	62	255.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	1.7	-8.08	2	5	0	57	254.359	4	↓ MOL2 SDF SMILES Flexibase

54901147

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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)	1.55	3.33	-40.56	3	5	1	62	269.394	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.55	2.09	-8.02	2	5	0	57	268.386	4	↓ MOL2 SDF SMILES Flexibase

54901150

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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)	1.48	3.83	-44.76	3	5	1	62	269.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	2.59	-7.93	2	5	0	57	268.386	5	↓ MOL2 SDF SMILES Flexibase

54901153

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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)	0.34	1.52	-44.66	3	6	1	71	271.366	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.34	0.16	-9.44	2	6	0	66	270.358	6	↓ MOL2 SDF SMILES Flexibase

54901171

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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)	0.92	2.06	-43.75	3	5	1	62	241.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	0.78	-7.9	2	5	0	57	240.332	3	↓ MOL2 SDF SMILES Flexibase

54901173

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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)	0.92	2.06	-43.96	3	5	1	62	241.34	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	0.79	-8.56	2	5	0	57	240.332	3	↓ MOL2 SDF SMILES Flexibase

54901176

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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	2.89	-42.3	3	5	1	62	255.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.73	-8.44	2	5	0	57	254.359	4	↓ MOL2 SDF SMILES Flexibase

54901180

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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	2.89	-42.56	3	5	1	62	255.367	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.30	1.69	-7.62	2	5	0	57	254.359	4	↓ MOL2 SDF SMILES Flexibase

54901183

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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)	1.80	3.65	-43.11	3	5	1	62	269.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	2.49	-8.36	2	5	0	57	268.386	5	↓ MOL2 SDF SMILES Flexibase

54901185

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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)	1.80	3.65	-43.32	3	5	1	62	269.394	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	2.45	-7.56	2	5	0	57	268.386	5	↓ MOL2 SDF SMILES Flexibase

54909814

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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	2.19	-52.58	1	6	-1	85	226.237	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	2.63	-45.64	2	6	0	87	227.245	2	↓ MOL2 SDF SMILES Flexibase

54910484

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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)	0.59	0.19	-9.74	2	5	0	65	241.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	0.59	-33.58	3	5	1	67	242.324	2	↓ MOL2 SDF SMILES Flexibase

54910486

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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)	0.59	0.21	-9.68	2	5	0	65	241.316	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.59	0.6	-33.67	3	5	1	67	242.324	2	↓ MOL2 SDF SMILES Flexibase

54910490

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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)	0.14	-1.1	-10.95	2	5	0	65	213.262	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.14	-0.65	-34.78	3	5	1	67	214.27	2	↓ MOL2 SDF SMILES Flexibase

54910495

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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	-0.3	-10.37	2	5	0	65	227.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	0.16	-35.62	3	5	1	67	228.297	2	↓ MOL2 SDF SMILES Flexibase

54910496

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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	-0.31	-10.35	2	5	0	65	227.289	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.37	0.14	-35.51	3	5	1	67	228.297	2	↓ MOL2 SDF SMILES Flexibase

70203821

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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)	-0.44	2.89	-54.86	1	6	-1	85	240.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.44	0.8	-33.02	3	6	1	84	242.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.44	2.78	-38.7	2	6	0	87	241.272	3	↓ MOL2 SDF SMILES Flexibase

70203823

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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)	-0.44	2.91	-54.78	1	6	-1	85	240.264	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.44	0.82	-33.05	3	6	1	84	242.28	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.44	0.92	-14.3	2	6	0	83	241.272	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 157531
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 = 157531 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=157531&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": "157531"        

    });
</script>

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