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)	1.89	6.26	-53.16	2	5	1	60	238.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.04	-8.16	1	5	0	56	237.351	6	↓ MOL2 SDF SMILES Flexibase

54745206

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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	3.96	-54.38	2	6	1	69	240.331	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.75	2.6	-10.35	1	6	0	65	239.323	7	↓ MOL2 SDF SMILES Flexibase

54745207

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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	2.14	-59.83	3	5	1	71	182.251	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.39	1.75	-11.03	2	5	0	70	181.243	3	↓ MOL2 SDF SMILES Flexibase

54745208

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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	3.95	-53.47	2	5	1	60	196.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	2.51	-8.46	1	5	0	56	195.27	4	↓ MOL2 SDF SMILES Flexibase

54745209

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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	4.82	-52.58	2	5	1	60	210.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.14	3.44	-8.3	1	5	0	56	209.297	5	↓ MOL2 SDF SMILES Flexibase

54745210

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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)	1.64	5.58	-53.5	2	5	1	60	224.332	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.21	-8.18	1	5	0	56	223.324	6	↓ MOL2 SDF SMILES Flexibase

54745211

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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	5.35	-50.74	2	5	1	60	224.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.44	4.15	-8.23	1	5	0	56	223.324	5	↓ MOL2 SDF SMILES Flexibase

54745213

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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)	1.95	5.78	-47.57	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.95	4.54	-7.81	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

69805564

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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)	2.18	5.23	-37.04	0	4	-1	44	197.287	2	↓ MOL2 SDF SMILES Flexibase

69805566

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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)	2.18	5.21	-36.89	0	4	-1	44	197.287	2	↓ MOL2 SDF SMILES Flexibase

69805643

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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)	2.15	5.72	-9.72	0	4	0	44	214.7	3	↓ MOL2 SDF SMILES Flexibase

69805644

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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)	2.15	5.85	-9.31	0	4	0	44	214.7	3	↓ MOL2 SDF SMILES Flexibase

69805904

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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)	1.13	4.67	-52.78	2	5	1	60	210.305	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	3.24	-9.89	1	5	0	56	209.297	4	↓ MOL2 SDF SMILES Flexibase

69805906

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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)	1.13	4.49	-53.78	2	5	1	60	210.305	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	3.06	-9.74	1	5	0	56	209.297	4	↓ MOL2 SDF SMILES Flexibase

69805907

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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)	1.50	5.55	-51.77	2	5	1	60	224.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4.33	-8.13	1	5	0	56	223.324	5	↓ MOL2 SDF SMILES Flexibase

69805908

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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)	1.50	5.35	-52.85	2	5	1	60	224.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.50	4	-7.93	1	5	0	56	223.324	5	↓ MOL2 SDF SMILES Flexibase

69805909

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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	2.79	-59.46	3	5	1	71	196.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	2.39	-9.07	2	5	0	70	195.27	3	↓ MOL2 SDF SMILES Flexibase

69805910

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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	2.62	-60.3	3	5	1	71	196.278	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.75	2.24	-8.87	2	5	0	70	195.27	3	↓ MOL2 SDF SMILES Flexibase

70307563

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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)	1.63	6.55	-40.66	0	6	-1	84	255.323	5	↓ MOL2 SDF SMILES Flexibase

70307564

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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)	1.63	6.52	-40.55	0	6	-1	84	255.323	5	↓ MOL2 SDF SMILES Flexibase

70308059

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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)	2.25	6.98	-52.81	2	5	1	60	252.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.63	-9.55	1	5	0	56	251.378	6	↓ MOL2 SDF SMILES Flexibase

70308060

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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)	2.25	6.8	-54.01	2	5	1	60	252.386	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.44	-9.33	1	5	0	56	251.378	6	↓ MOL2 SDF SMILES Flexibase

70308061

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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	6.07	-49.9	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.87	-9.64	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

70308062

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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	5.89	-51.01	2	5	1	60	238.359	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.80	4.69	-9.4	1	5	0	56	237.351	5	↓ MOL2 SDF SMILES Flexibase

70308063

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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	4.67	-53.51	2	6	1	69	254.358	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	3.26	-12.65	1	6	0	65	253.35	7	↓ MOL2 SDF SMILES Flexibase

70308064

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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	4.49	-54.64	2	6	1	69	254.358	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.11	3.08	-12.36	1	6	0	65	253.35	7	↓ MOL2 SDF SMILES Flexibase

70308065

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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)	2.01	6.3	-52.67	2	5	1	60	238.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.09	-8.01	1	5	0	56	237.351	6	↓ MOL2 SDF SMILES Flexibase

70308066

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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)	2.01	6.11	-53.73	2	5	1	60	238.359	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	4.76	-7.73	1	5	0	56	237.351	6	↓ MOL2 SDF SMILES Flexibase

70308067

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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)	2.31	6.47	-46.52	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.29	-9.31	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

70308068

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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)	2.31	6.29	-47.69	2	5	1	60	252.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.31	5.09	-9.21	1	5	0	56	251.378	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 151589 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=151589&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": "151589"        

    });
</script>

ZINC 12

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