ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69892764

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)	1.75	5.1	-101.73	5	5	2	70	341.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.88	-36.84	4	5	1	66	340.513	8	↓ MOL2 SDF SMILES Flexibase

69892767

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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)	1.75	5.14	-101.29	5	5	2	70	341.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.92	-37.43	4	5	1	66	340.513	8	↓ MOL2 SDF SMILES Flexibase

69892769

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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)	1.75	5.1	-101.58	5	5	2	70	341.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.88	-36.85	4	5	1	66	340.513	8	↓ MOL2 SDF SMILES Flexibase

69892770

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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)	1.75	5.14	-101.25	5	5	2	70	341.521	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	3.92	-37.51	4	5	1	66	340.513	8	↓ MOL2 SDF SMILES Flexibase

69901460

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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)	1.78	6.17	-98.07	4	5	2	58	341.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.85	-8.86	2	5	0	56	339.505	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.16	-37.64	3	5	1	57	340.513	8	↓ MOL2 SDF SMILES Flexibase

69901465

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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)	1.78	6.21	-97.81	4	5	2	58	341.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	4.2	-38.39	3	5	1	57	340.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.78	1.94	-8.48	2	5	0	56	339.505	8	↓ MOL2 SDF SMILES Flexibase

69927486

Analogs

44513418
44513420

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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)	1.98	6.23	-95.25	4	5	2	58	341.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.28	-36.74	3	5	1	57	340.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	1.95	-8.77	2	5	0	56	339.505	8	↓ MOL2 SDF SMILES Flexibase

69927489

Analogs

44513418
44513420

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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)	1.98	6.25	-95.26	4	5	2	58	341.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	4.25	-35.56	3	5	1	57	340.513	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.98	1.91	-8.6	2	5	0	56	339.505	8	↓ MOL2 SDF SMILES Flexibase

69927501

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)	1.64	6.25	-95.37	4	5	2	58	341.521	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	1.92	-9.21	2	5	0	56	339.505	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	4.25	-36.08	3	5	1	57	340.513	8	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 490891
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 = 490891 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=490891&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": "490891"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results