ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

62954942

Analogs

42447102
42447104

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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)	2.30	7.77	-33.66	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.38	-4.37	0	2	0	20	209.333	2	↓ MOL2 SDF SMILES Flexibase

62954943

Analogs

42447102
42447104

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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)	2.30	7.77	-33.62	1	2	1	22	210.341	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.30	5.55	-4.47	0	2	0	20	209.333	2	↓ MOL2 SDF SMILES Flexibase

62954992

Analogs

42447102
42447104

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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)	2.64	8.23	-34.19	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.03	-4.26	0	2	0	20	223.36	3	↓ MOL2 SDF SMILES Flexibase

62954993

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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)	2.64	8.22	-34.18	1	2	1	22	224.368	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.64	6.04	-4.28	0	2	0	20	223.36	3	↓ MOL2 SDF SMILES Flexibase

69793569

Analogs

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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)	1.97	7.47	-31.61	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.42	-4.73	0	2	0	20	195.306	1	↓ MOL2 SDF SMILES Flexibase

69793571

Analogs

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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)	1.97	7.47	-31.62	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.97	5.44	-4.68	0	2	0	20	195.306	1	↓ MOL2 SDF SMILES Flexibase

37331859

Analogs

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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)	2.03	7.55	-32.52	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.03	5.36	-4.41	0	2	0	20	195.306	1	↓ MOL2 SDF SMILES Flexibase

37331861

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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)	2.03	7.56	-32.09	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37331863

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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)	2.03	7.56	-31.89	1	2	1	22	196.314	1	↓ MOL2 SDF SMILES Flexibase

37332105

Analogs

42447102
42447104
42457483
42457485
70613876

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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)	1.56	6.97	-32.96	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37332107

Analogs

42447102
42447104
42457483
42457485
70613876

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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)	1.56	6.97	-32.93	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37332288

Analogs

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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)	1.65	6.47	-30.78	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37332290

Analogs

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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)	1.65	6.59	-31.84	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37332558

Analogs

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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)	1.56	6.96	-32.19	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37332560

Analogs

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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)	1.56	6.95	-32.65	1	2	1	22	182.287	1	↓ MOL2 SDF SMILES Flexibase

37333048

Analogs

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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)	1.32	6.36	-32.19	1	2	1	22	168.26	1	↓ MOL2 SDF SMILES Flexibase

37333050

Analogs

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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)	1.32	6.36	-32.22	1	2	1	22	168.26	1	↓ MOL2 SDF SMILES Flexibase

37334574

Analogs

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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)	2.18	7.07	-30.88	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

37334576

Analogs

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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)	2.18	7.21	-32.35	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

37337301

Analogs

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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)	0.05	5.37	-35.49	1	3	1	31	198.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.19	-5.69	0	3	0	30	197.278	2	↓ MOL2 SDF SMILES Flexibase

37337303

Analogs

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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)	0.05	5.37	-35.51	1	3	1	31	198.286	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.19	-5.69	0	3	0	30	197.278	2	↓ MOL2 SDF SMILES Flexibase

42447102

Analogs

42447104
61820771
61820772
62954942
62954943

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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)	2.24	7.63	-33.39	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

42447104

Analogs

61820771
61820772
62954942
62954943
62954992

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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)	2.24	7.63	-33.39	1	2	1	22	196.314	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 318548
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 = 318548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=318548&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": "318548"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was