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ZINC 12

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ZINC Item

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21535055

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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	9.83	-20.25	0	5	0	51	382.461	6	↓ MOL2 SDF SMILES Flexibase

23942944

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26370989

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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)	3.08	8.12	-20.16	1	5	0	62	332.454	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.5	-33.91	2	5	1	63	333.462	5	↓ MOL2 SDF SMILES Flexibase

61439637

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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)	2.84	6.52	-50.92	1	5	-1	82	304.376	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.84	6.9	-56.08	2	5	0	83	305.384	4	↓ MOL2 SDF SMILES Flexibase

69216755

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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)	3.11	5.83	-11.6	2	5	0	71	338.845	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.11	6.21	-35	3	5	1	72	339.853	4	↓ MOL2 SDF SMILES Flexibase

69259012

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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)	3.62	8.14	-15.31	0	6	0	68	424.617	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	8.6	-34.84	1	6	1	69	425.625	8	↓ MOL2 SDF SMILES Flexibase

69880373

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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)	3.53	8.19	-9.24	0	4	0	40	353.9	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.64	-28.36	1	4	1	41	354.908	6	↓ MOL2 SDF SMILES Flexibase

37295714

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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)	2.75	3.62	-10.39	3	5	0	77	292.389	4	↓ MOL2 SDF SMILES Flexibase

37300514

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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)	3.13	4.54	-10.16	3	5	0	77	306.416	5	↓ MOL2 SDF SMILES Flexibase

42086844

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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)	3.84	9.39	-10.54	0	3	0	31	303.456	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.84	9.84	-25.36	1	3	1	32	304.464	5	↓ MOL2 SDF SMILES Flexibase

42086859

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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)	3.47	8.48	-10.91	0	3	0	31	289.429	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	8.93	-26.03	1	3	1	32	290.437	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29887
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 = 29887 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29887&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": "29887"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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