ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

53298485

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	31	0.55	Binding ≤ 10μM
Z100748-1-O	Neutrophils (cluster #1 Of 2), Other	Other	47	0.54	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	28.7	0.56	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	28.7	0.56	Binding ≤ 10μM
Z100748	Z100748	Neutrophils	47.1	0.54	Functional ≤ 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)	4.46	8.28	-9.82	0	3	0	43	292.121	1	↓ MOL2 SDF SMILES Flexibase

53298901

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	53	0.54	Binding ≤ 10μM
Z100748-1-O	Neutrophils (cluster #1 Of 2), Other	Other	77	0.52	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	30.8	0.55	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	30.8	0.55	Binding ≤ 10μM
Z100748	Z100748	Neutrophils	77.1	0.52	Functional ≤ 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)	3.95	7.43	-10.96	0	3	0	43	275.666	1	↓ MOL2 SDF SMILES Flexibase

53298905

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	57	0.53	Binding ≤ 10μM
Z100748-1-O	Neutrophils (cluster #1 Of 2), Other	Other	48	0.54	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	48.8	0.54	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	48.8	0.54	Binding ≤ 10μM
Z100748	Z100748	Neutrophils	47.6	0.54	Functional ≤ 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)	4.23	8.63	-9.65	0	3	0	43	271.703	1	↓ MOL2 SDF SMILES Flexibase

53312322

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	40	0.52	Binding ≤ 10μM
Z100748-1-O	Neutrophils (cluster #1 Of 2), Other	Other	6476	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	15.4	0.55	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	15.4	0.55	Binding ≤ 10μM
Z100748	Z100748	Neutrophils	64.4	0.50	Functional ≤ 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)	3.84	6.97	-11.57	0	4	0	52	287.702	2	↓ MOL2 SDF SMILES Flexibase

53313339

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-1-E	Neutrophil Elastase (cluster #1 Of 3), Eukaryotic	Eukaryotes	612	0.43	Binding ≤ 10μM
Z100748-1-O	Neutrophils (cluster #1 Of 2), Other	Other	228	0.46	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	221.5	0.47	Binding ≤ 1μM
ELNE_HUMAN	P08246	Leukocyte Elastase, Human	221.5	0.47	Binding ≤ 10μM
Z100748	Z100748	Neutrophils	1206.1	0.41	Functional ≤ 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)	3.87	7.05	-8.34	0	4	0	52	287.702	2	↓ MOL2 SDF SMILES Flexibase

59312728

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)	4.73	8.28	-7.75	0	4	0	52	411.049	2	↓ MOL2 SDF SMILES Flexibase

59312729

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)	4.19	9.18	-12.17	0	6	0	79	404.216	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 38875
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 = 38875 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38875&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": "38875"        

    });
</script>

ZINC 12

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Physical Representations

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Physical Representations

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Physical Representations

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results