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)	4.85	9.35	-45.45	2	6	1	69	463.385	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	7.69	-9.72	1	6	0	68	462.377	9	↓ MOL2 SDF SMILES Flexibase

22679411

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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)	4.85	9.05	-47	2	6	1	69	463.385	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.85	7.02	-10.95	1	6	0	68	462.377	9	↓ MOL2 SDF SMILES Flexibase

22683004

Analogs

25382827
25382831

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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)	3.69	8.53	-48.01	2	5	1	60	382.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.05	-12.93	1	5	0	58	381.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	3.26	-10.08	1	5	0	62	381.451	8	↓ MOL2 SDF SMILES Flexibase

22683008

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25382827
25382831

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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)	3.69	8.55	-48.65	2	5	1	60	382.459	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	6.28	-12.44	1	5	0	58	381.451	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	4.87	-10.02	1	5	0	62	381.451	8	↓ MOL2 SDF SMILES Flexibase

22683771

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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)	4.41	9.35	-52.5	2	6	1	69	422.549	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	6.86	-11.82	1	6	0	68	421.541	9	↓ MOL2 SDF SMILES Flexibase

22683773

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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)	4.41	9.63	-49.53	2	6	1	69	422.549	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.41	7.37	-12.77	1	6	0	68	421.541	9	↓ MOL2 SDF SMILES Flexibase

22683793

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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)	3.70	8.16	-54.83	2	6	1	69	412.485	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.66	-14.35	1	6	0	68	411.477	9	↓ MOL2 SDF SMILES Flexibase

22683796

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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)	3.70	7.99	-49.06	2	6	1	69	412.485	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	5.9	-14.17	1	6	0	68	411.477	9	↓ MOL2 SDF SMILES Flexibase

22684673

Analogs

41021035
41021039
21305660
21305665

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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)	4.47	10.17	-51.43	2	5	1	60	392.523	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	7.72	-10.46	1	5	0	58	391.515	9	↓ MOL2 SDF SMILES Flexibase

22684676

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41021035
41021039
21305660
21305665

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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)	4.47	10.39	-48.32	2	5	1	60	392.523	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.47	8.13	-11.6	1	5	0	58	391.515	9	↓ MOL2 SDF SMILES Flexibase

22684680

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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)	5.10	10.29	-51.26	2	5	1	60	426.968	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	7.95	-11.92	1	5	0	58	425.96	9	↓ MOL2 SDF SMILES Flexibase

22684684

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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)	5.10	10.97	-49.59	2	5	1	60	426.968	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.10	8.7	-12.95	1	5	0	58	425.96	9	↓ MOL2 SDF SMILES Flexibase

22701018

Analogs

25409396
25409400
25446244
25446248

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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)	4.34	9.47	-46.66	2	6	1	69	422.549	11	↓ MOL2 SDF SMILES Flexibase

22701020

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25409396
25409400
25443326
25443330

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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)	4.34	9.2	-45.8	2	6	1	69	422.549	11	↓ MOL2 SDF SMILES Flexibase

13010416

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13010417
25377692
25377697

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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)	4.18	9.04	-46.1	2	5	1	60	398.914	8	↓ MOL2 SDF SMILES Flexibase

13010417

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25377692
25377697
13010416

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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)	4.18	9.1	-47.06	2	5	1	60	398.914	8	↓ MOL2 SDF SMILES Flexibase

13010993

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25464580

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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)	3.74	7.36	-11.5	1	4	0	55	320.392	7	↓ MOL2 SDF SMILES Flexibase

25464580

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44894214
48253037
13010993
22316304
22316308

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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)	5.05	10	-12.45	1	4	0	55	376.5	9	↓ MOL2 SDF SMILES Flexibase

58314150

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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)	4.05	5.34	-10.56	2	5	0	75	422.378	8	↓ MOL2 SDF SMILES Flexibase

58314152

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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)	4.05	5.47	-11.99	2	5	0	75	422.378	8	↓ MOL2 SDF SMILES Flexibase

65574539

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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)	4.57	8.49	-11.53	1	4	0	55	348.446	7	↓ MOL2 SDF SMILES Flexibase

65574554

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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)	4.83	8.63	-10.8	1	4	0	55	384.426	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 12451
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 = 12451 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=12451&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": "12451"        

    });
</script>

ZINC 12

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