ZINC 12

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ZINC Item

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62803661

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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)	-0.42	1.55	-51.16	4	4	1	66	236.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	1.25	-9.84	3	4	0	65	235.283	2	↓ MOL2 SDF SMILES Flexibase

62803662

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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	0.46	-49.27	4	4	1	66	236.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	0.16	-8.2	3	4	0	65	235.283	2	↓ MOL2 SDF SMILES Flexibase

62803663

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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	0.45	-49.12	4	4	1	66	236.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	0.15	-7.57	3	4	0	65	235.283	2	↓ MOL2 SDF SMILES Flexibase

62803664

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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	1.48	-51.42	4	4	1	66	236.291	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	1.19	-9.63	3	4	0	65	235.283	2	↓ MOL2 SDF SMILES Flexibase

62803983

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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)	0.73	3.78	-47.98	3	3	1	46	220.292	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.49	-6.32	2	3	0	44	219.284	2	↓ MOL2 SDF SMILES Flexibase

62803984

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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)	0.73	3.8	-51.24	3	3	1	46	220.292	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.73	3.49	-5.06	2	3	0	44	219.284	2	↓ MOL2 SDF SMILES Flexibase

62804279

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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)	1.83	3.29	-45.28	3	4	1	55	250.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	2.04	-8.81	2	4	0	51	249.31	3	↓ MOL2 SDF SMILES Flexibase

62804280

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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)	1.83	3.29	-45.22	3	4	1	55	250.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	2.05	-8.28	2	4	0	51	249.31	3	↓ MOL2 SDF SMILES Flexibase

62804281

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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)	1.83	2.2	-43.75	3	4	1	55	250.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	0.95	-7.08	2	4	0	51	249.31	3	↓ MOL2 SDF SMILES Flexibase

62804282

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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)	1.83	2.2	-43.42	3	4	1	55	250.318	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	0.96	-6.86	2	4	0	51	249.31	3	↓ MOL2 SDF SMILES Flexibase

62804541

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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)	2.98	5.53	-42.14	2	3	1	35	234.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.28	-5.28	1	3	0	30	233.311	3	↓ MOL2 SDF SMILES Flexibase

62804542

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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)	2.98	5.53	-42.14	2	3	1	35	234.319	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	4.28	-4.88	1	3	0	30	233.311	3	↓ MOL2 SDF SMILES Flexibase

62804751

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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)	2.21	4.12	-43.96	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.96	-8.59	2	4	0	51	263.337	4	↓ MOL2 SDF SMILES Flexibase

62804752

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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)	2.21	4.12	-43.92	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	2.98	-8.04	2	4	0	51	263.337	4	↓ MOL2 SDF SMILES Flexibase

62804753

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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)	2.21	3.03	-42.41	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	1.87	-6.86	2	4	0	51	263.337	4	↓ MOL2 SDF SMILES Flexibase

62804754

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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)	2.21	3.03	-42.12	3	4	1	55	264.345	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.21	1.89	-6.6	2	4	0	51	263.337	4	↓ MOL2 SDF SMILES Flexibase

62804961

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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)	3.36	6.36	-40.93	2	3	1	35	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.19	-5.11	1	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase

62804962

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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)	3.36	6.36	-40.86	2	3	1	35	248.346	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	5.21	-4.77	1	3	0	30	247.338	4	↓ MOL2 SDF SMILES Flexibase

62805111

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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)	2.71	4.89	-44.67	3	4	1	55	278.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	3.72	-8.42	2	4	0	51	277.364	5	↓ MOL2 SDF SMILES Flexibase

62805112

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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)	2.71	4.89	-44.6	3	4	1	55	278.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	3.74	-7.9	2	4	0	51	277.364	5	↓ MOL2 SDF SMILES Flexibase

62805113

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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)	2.71	3.79	-43.11	3	4	1	55	278.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.63	-6.68	2	4	0	51	277.364	5	↓ MOL2 SDF SMILES Flexibase

62805114

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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)	2.71	3.79	-42.81	3	4	1	55	278.372	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.71	2.65	-6.5	2	4	0	51	277.364	5	↓ MOL2 SDF SMILES Flexibase

62805241

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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)	3.86	7.12	-41.66	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	5.96	-4.98	1	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

62805242

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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)	3.86	7.12	-41.57	2	3	1	35	262.373	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	5.97	-4.54	1	3	0	30	261.365	5	↓ MOL2 SDF SMILES Flexibase

62806033

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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)	1.28	0.92	-11.42	2	4	0	59	236.267	2	↓ MOL2 SDF SMILES Flexibase

62806034

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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)	1.28	-0.17	-9.99	2	4	0	59	236.267	2	↓ MOL2 SDF SMILES Flexibase

62806035

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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)	1.28	-0.19	-9.32	2	4	0	59	236.267	2	↓ MOL2 SDF SMILES Flexibase

62806036

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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)	1.28	0.85	-11.24	2	4	0	59	236.267	2	↓ MOL2 SDF SMILES Flexibase

62806271

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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)	2.43	3.15	-8.01	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

62806272

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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)	2.43	3.15	-6.81	1	3	0	39	220.268	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 275081
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 = 275081 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=275081&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": "275081"        

    });
</script>

ZINC 12

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