ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58540933

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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)	0.43	4.98	-19.33	4	8	0	122	426.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.43	5.3	-55.69	5	8	1	123	427.456	7	↓ MOL2 SDF SMILES Flexibase

58541220

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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)	0.48	4.94	-19.64	4	8	0	122	426.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.48	5.26	-56.06	5	8	1	123	427.456	7	↓ MOL2 SDF SMILES Flexibase

58541273

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPN-2-E	Aminopeptidase N (cluster #2 Of 5), Eukaryotic	Eukaryotes	5000	0.23	Binding ≤ 10μM
MMP2-1-E	72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic	Eukaryotes	8270	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPN_PIG	P15145	Aminopeptidase N, Pig	5000	0.23	Binding ≤ 10μM
MMP2_HUMAN	P08253	Matrix Metalloproteinase-2, Human	8270	0.22	Binding ≤ 10μM

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)	1.14	6.44	-23.22	4	8	0	122	436.512	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.14	6.76	-61.77	5	8	1	123	437.52	7	↓ MOL2 SDF SMILES Flexibase

58541663

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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)	0.38	4.16	-23.72	4	9	0	131	438.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	4.48	-62.79	5	9	1	132	439.492	8	↓ MOL2 SDF SMILES Flexibase

58541862

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPN-2-E	Aminopeptidase N (cluster #2 Of 5), Eukaryotic	Eukaryotes	6920	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPN_PIG	P15145	Aminopeptidase N, Pig	6920	0.23	Binding ≤ 10μM

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)	0.97	5.4	-20.54	4	8	0	122	442.903	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.97	5.71	-55.71	5	8	1	123	443.911	7	↓ MOL2 SDF SMILES Flexibase

58541878

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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)	1.09	5.47	-20.63	4	8	0	122	460.893	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	5.76	-56.79	5	8	1	123	461.901	7	↓ MOL2 SDF SMILES Flexibase

58548082

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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)	0.57	5.02	-21.79	4	8	0	122	444.438	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	5.32	-57.81	5	8	1	123	445.446	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 189038
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 = 189038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=189038&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": "189038"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was

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