ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69236758

Analogs

43405271
43405320

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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)	2.40	7.95	-97.99	4	3	2	45	247.386	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	7.58	-22.1	3	3	1	43	246.378	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	7.53	-48.65	3	3	1	44	246.378	5	↓ MOL2 SDF SMILES Flexibase

69238290

Analogs

43407698
43407783

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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)	1.53	7.56	-26.52	4	5	1	76	275.376	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	7.14	-6.96	3	5	0	75	274.368	5	↓ MOL2 SDF SMILES Flexibase

69238332

Analogs

43406645
43406730

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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)	1.60	6.78	-34.54	4	4	1	68	259.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	8.2	-6.07	3	4	0	66	258.369	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	7.19	-86.57	5	4	2	69	260.385	5	↓ MOL2 SDF SMILES Flexibase

69238400

Analogs

43406850
42252855

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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)	2.97	9.87	-5.58	0	3	0	40	241.338	4	↓ MOL2 SDF SMILES Flexibase

69238510

Analogs

43408684
43408769

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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)	3.01	8.69	-30.85	3	3	1	43	276.429	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.01	8.25	-9.46	2	3	0	42	275.421	5	↓ MOL2 SDF SMILES Flexibase

69265277

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)	2.79	10.58	-37.03	1	4	0	58	260.337	5	↓ MOL2 SDF SMILES Flexibase

42249792

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)	2.35	7.31	-5.22	1	3	0	49	213.284	3	↓ MOL2 SDF SMILES Flexibase

42252855

Analogs

69238400

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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)	2.59	9.14	-5.91	0	3	0	40	227.311	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324745
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 = 324745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324745&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": "324745"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results