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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

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69233953

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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)	2.46	8.8	-6.11	0	2	0	18	214.312	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.46	9.27	-37.96	1	2	1	19	215.32	3	↓ MOL2 SDF SMILES Flexibase

37717548

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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)	1.43	8.52	-58.04	0	4	-1	58	243.286	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	8.99	-85.25	1	4	0	59	244.294	4	↓ MOL2 SDF SMILES Flexibase

37718527

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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	7.73	-13.14	0	3	0	35	228.295	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.65	8.2	-48.46	1	3	1	36	229.303	4	↓ MOL2 SDF SMILES Flexibase

37718749

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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)	1.99	9.2	-10.3	0	3	0	35	276.767	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.99	9.67	-44.69	1	3	1	36	277.775	5	↓ MOL2 SDF SMILES Flexibase

37718750

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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)	2.35	9.6	-8.38	0	3	0	35	290.794	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.07	-42.45	1	3	1	36	291.802	5	↓ MOL2 SDF SMILES Flexibase

37718751

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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)	2.35	9.86	-10.08	0	3	0	35	290.794	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	10.33	-44.81	1	3	1	36	291.802	5	↓ MOL2 SDF SMILES Flexibase

37718760

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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)	1.38	7.35	-11.24	2	4	0	68	240.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	7.82	-47.38	3	4	1	69	241.318	3	↓ MOL2 SDF SMILES Flexibase

37718768

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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)	1.52	6.55	-10.68	0	3	0	35	200.241	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.52	7.02	-45.92	1	3	1	36	201.249	4	↓ MOL2 SDF SMILES Flexibase

37718770

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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)	1.30	7.34	-50.4	0	4	-1	58	215.232	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.30	7.8	-66.5	1	4	0	59	216.24	4	↓ MOL2 SDF SMILES Flexibase

37718771

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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)	1.93	8.01	-6.4	0	2	0	18	200.285	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	8.48	-39.03	1	2	1	19	201.293	3	↓ MOL2 SDF SMILES Flexibase

37718773

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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)	1.49	7.03	-5.95	0	2	0	18	172.231	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	7.5	-37.46	1	2	1	19	173.239	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324161
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 = 324161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324161&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": "324161"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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