ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CATG-2-E	Cathepsin G (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
CMA1-1-E	Mast Cell Protease 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	140	0.48	Binding ≤ 10μM
CTRC-4-E	Chymotrypsin C (cluster #4 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	230	0.46	Binding ≤ 10μM
THRB-5-E	Prothrombin (cluster #5 Of 8), Eukaryotic	Eukaryotes	2300	0.39	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	200	0.47	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)	2.46	0.96	-5.24	0	4	0	44	266.3	2	↓ MOL2 SDF SMILES Flexibase

115253

Analogs

6145401
32373

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Popular Name: DNC007641 DNC007641

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	39	0.47	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	390	0.41	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	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)	2.99	0.73	-9.34	1	5	0	63	291.31	3	↓ MOL2 SDF SMILES Flexibase

37175

Analogs

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Popular Name: DNC007632 DNC007632

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Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	230	0.62	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)	2.87	2.07	-5.79	0	3	0	35	220.659	1	↓ MOL2 SDF SMILES Flexibase

37185

Analogs

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Popular Name: DNC007631 DNC007631

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	250	0.62	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)	3.02	1.51	-6.11	0	3	0	34	265.11	1	↓ MOL2 SDF SMILES Flexibase

45245851

Analogs

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Vendors

Synchem UG and Co KG
- cdp146fp9

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1	0.74	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)	1.35	5.02	-7.42	0	4	0	50	232.283	3	↓ MOL2 SDF SMILES Flexibase

37161

Analogs

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	1000	0.56	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)	3.10	1.68	-7.39	0	3	0	34	241.077	1	↓ MOL2 SDF SMILES Flexibase

52093

Analogs

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Popular Name:

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And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	3400	0.55	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)	2.26	2.22	-7.83	0	3	0	35	186.214	1	↓ MOL2 SDF SMILES Flexibase

37168

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	9000	0.39	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	4700	0.41	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)	4.17	2.95	-5.52	0	3	0	34	262.74	2	↓ MOL2 SDF SMILES Flexibase

37184

Analogs

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	6	0.77	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6600	0.48	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	6900	0.48	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	2500	0.52	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)	2.63	2.54	-5.1	0	3	0	35	224.622	1	↓ MOL2 SDF SMILES Flexibase

37188

Analogs

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Popular Name: DNC007640 DNC007640

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And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	45	0.69	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6200	0.49	Binding ≤ 10μM
THRB-5-E	Prothrombin (cluster #5 Of 8), Eukaryotic	Eukaryotes	4700	0.50	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	1700	0.54	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)	3.04	1.5	-6	0	3	0	34	265.11	1	↓ MOL2 SDF SMILES Flexibase

37156

Analogs

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Popular Name: DNC007639 DNC007639

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	104	0.65	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	5700	0.49	Binding ≤ 10μM
THRB-1-E	Prothrombin (cluster #1 Of 8), Eukaryotic	Eukaryotes	2800	0.52	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	2600	0.52	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)	3.14	1.67	-6.47	0	3	0	34	241.077	1	↓ MOL2 SDF SMILES Flexibase

78678

Analogs

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Popular Name: DNC007635 DNC007635

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	28	0.62	Binding ≤ 10μM
KLKB1-1-E	Plasma Kallikrein (cluster #1 Of 3), Eukaryotic	Eukaryotes	6100	0.43	Binding ≤ 10μM
THRB-8-E	Prothrombin (cluster #8 Of 8), Eukaryotic	Eukaryotes	4300	0.44	Binding ≤ 10μM
UROK-1-E	Urokinase-type Plasminogen Activator (cluster #1 Of 4), Eukaryotic	Eukaryotes	3100	0.45	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)	2.39	2.9	-6.86	0	6	0	80	231.211	2	↓ MOL2 SDF SMILES Flexibase

79624

Analogs

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Popular Name: DNC007634 DNC007634

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	46	0.64	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)	1.94	7.2	-7.05	0	6	0	81	217.184	2	↓ MOL2 SDF SMILES Flexibase

37182

Analogs

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Popular Name: DNC007630 DNC007630

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And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	300	0.61	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)	3.00	1.45	-5.64	0	3	0	34	265.11	1	↓ MOL2 SDF SMILES Flexibase

359012

Analogs

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And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ELNE-3-E	Neutrophil Elastase (cluster #3 Of 3), Eukaryotic	Eukaryotes	300	0.51	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)	1.30	5	-14.24	1	5	0	64	243.266	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ELNE-3-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ELNE-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ELNE-3-E&target.type=B10&filter.purchasability=purchasable

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', {
        "target.name": "ELNE-3-E",        
        "target.type": "B10"        

    });
</script>