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ZINC 12

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ZINC Item

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69805884

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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)	2.50	5.03	-35.57	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	3.87	-0.83	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.92	-27.86	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

69805885

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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)	2.50	5.56	-36.78	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.50	4.19	-0.47	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	5.5	-30.16	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

69805889

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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)	3.24	6.25	-32.41	2	2	1	20	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	5.11	-0.56	1	2	0	15	224.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.87	-28.39	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase

69805890

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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)	3.24	6.15	-34.47	2	2	1	20	225.4	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	4.96	-0.43	1	2	0	15	224.392	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	6.66	-30.82	2	2	1	16	225.4	3	↓ MOL2 SDF SMILES Flexibase

70307899

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)	2.70	5.46	-33.58	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	4.26	-0.65	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	5.88	-28.47	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

70307900

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)	2.70	5.29	-34.61	2	2	1	20	211.373	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	3.98	-0.57	1	2	0	15	210.365	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	5.7	-30.59	2	2	1	16	211.373	2	↓ MOL2 SDF SMILES Flexibase

42010969

Analogs

42374980

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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)	1.69	4.31	-35.2	2	2	1	20	183.319	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.69	6.22	-110.15	3	2	2	21	184.327	2	↓ MOL2 SDF SMILES Flexibase

42011115

Analogs

43454527
43454529

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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)	1.63	6.28	-84.29	4	3	2	35	255.45	6	↓ MOL2 SDF SMILES Flexibase

42011117

Analogs

42374980

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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)	1.84	6.55	-86.9	4	3	2	35	255.45	5	↓ MOL2 SDF SMILES Flexibase

42011118

Analogs

42374980

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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)	1.84	6.37	-87.39	4	3	2	35	255.45	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 464418
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 = 464418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=464418&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": "464418"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

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