ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

69514668

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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)	3.21	2.11	-10.59	3	6	0	87	344.198	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	-0.54	-41.84	2	6	-1	94	343.19	4	↓ MOL2 SDF SMILES Flexibase

69514670

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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)	3.21	2.11	-10.66	3	6	0	87	344.198	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.39	-0.54	-42.01	2	6	-1	94	343.19	4	↓ MOL2 SDF SMILES Flexibase

69519046

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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)	2.79	2.15	-10.57	3	6	0	87	343.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	-0.5	-42.94	2	6	-1	94	342.297	5	↓ MOL2 SDF SMILES Flexibase

69519049

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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)	2.79	2.15	-10.63	3	6	0	87	343.305	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	-0.5	-43.19	2	6	-1	94	342.297	5	↓ MOL2 SDF SMILES Flexibase

55099619

Analogs

42816191
42816196
42895513
42895516
42895519

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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)	2.10	2.93	-11.25	2	7	0	88	319.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	0.28	-44.37	1	7	-1	94	318.353	7	↓ MOL2 SDF SMILES Flexibase

55099621

Analogs

42816191
42816196
42895513
42895516
42895519

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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)	2.10	2.93	-11.29	2	7	0	88	319.361	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	0.28	-44.36	1	7	-1	94	318.353	7	↓ MOL2 SDF SMILES Flexibase

55414007

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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)	2.92	8.88	-10.37	0	6	0	61	349.818	6	↓ MOL2 SDF SMILES Flexibase

55414009

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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)	2.92	8.87	-9.74	0	6	0	61	349.818	6	↓ MOL2 SDF SMILES Flexibase

65531494

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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)	2.08	7.67	-15.32	0	7	0	70	333.388	6	↓ MOL2 SDF SMILES Flexibase

65531497

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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)	2.08	7.64	-15.99	0	7	0	70	333.388	6	↓ MOL2 SDF SMILES Flexibase

69772622

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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)	2.65	3.35	-11.2	3	6	0	87	335.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	0.66	-42.09	2	6	-1	94	334.421	6	↓ MOL2 SDF SMILES Flexibase

69772626

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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)	2.65	3.36	-11.3	3	6	0	87	335.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	0.67	-41.86	2	6	-1	94	334.421	6	↓ MOL2 SDF SMILES Flexibase

69772627

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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)	2.65	3.35	-11.36	3	6	0	87	335.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	0.66	-42.41	2	6	-1	94	334.421	6	↓ MOL2 SDF SMILES Flexibase

69772630

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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)	2.65	3.36	-11.29	3	6	0	87	335.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	0.67	-41.81	2	6	-1	94	334.421	6	↓ MOL2 SDF SMILES Flexibase

69893702

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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)	3.60	3.36	-9.92	3	6	0	87	337.807	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	0.71	-41.02	2	6	-1	94	336.799	6	↓ MOL2 SDF SMILES Flexibase

69893704

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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)	3.60	3.36	-9.94	3	6	0	87	337.807	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.79	0.71	-41.06	2	6	-1	94	336.799	6	↓ MOL2 SDF SMILES Flexibase

48948801

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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)	1.35	0.86	-11.22	3	6	0	87	293.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	-1.79	-42.26	2	6	-1	94	292.34	5	↓ MOL2 SDF SMILES Flexibase

48948803

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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)	1.35	0.86	-11.36	3	6	0	87	293.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.53	-1.78	-42.43	2	6	-1	94	292.34	5	↓ MOL2 SDF SMILES Flexibase

49314897

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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)	1.92	1.13	-9.88	3	6	0	87	275.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	-1.52	-41.66	2	6	-1	94	274.3	4	↓ MOL2 SDF SMILES Flexibase

49314898

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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)	1.92	1.13	-9.84	3	6	0	87	275.308	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	-1.51	-41.66	2	6	-1	94	274.3	4	↓ MOL2 SDF SMILES Flexibase

49388562

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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)	2.33	2.67	-11.22	3	6	0	87	335.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	0.01	-41.84	2	6	-1	94	334.371	6	↓ MOL2 SDF SMILES Flexibase

49388566

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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)	2.33	2.64	-10.93	3	6	0	87	335.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	-0.01	-41.76	2	6	-1	94	334.371	6	↓ MOL2 SDF SMILES Flexibase

49388570

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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)	2.33	2.67	-11.09	3	6	0	87	335.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	0.02	-41.8	2	6	-1	94	334.371	6	↓ MOL2 SDF SMILES Flexibase

49388574

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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)	2.33	2.64	-11.07	3	6	0	87	335.379	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.52	-0.01	-41.81	2	6	-1	94	334.371	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 343253
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 = 343253 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=343253&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": "343253"        

    });
</script>

ZINC 12

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