ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	250	0.49	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)	-2.08	-3.94	-19.13	4	8	0	112	268.273	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.08	-3.46	-31.4	5	8	1	113	269.281	2	↓ MOL2 SDF SMILES Flexibase

1558334

Analogs

1614354
1614355
1614356

Draw Identity 99% 90% 80% 70%

Popular Name: EHNA.HCl EHNA.HCl

Find On: PubMed — Wikipedia — Google

Vendors

And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
PDE2A-1-E	Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic	Eukaryotes	635	0.43	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)	2.97	-3.11	-8.94	3	6	0	89	277.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.37	-2.92	-34.6	4	6	1	91	278.38	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	-2.92	-34.6	4	6	1	91	278.38	7	↓ MOL2 SDF SMILES Flexibase

1614355

Analogs

1558334

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	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)	2.97	-3.06	-10.06	3	6	0	89	277.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.37	-2.87	-34.17	4	6	1	91	278.38	7	↓ MOL2 SDF SMILES Flexibase

1614354

Analogs

1558334

Draw Identity 99% 90% 80% 70%

Popular Name: DNC004384 DNC004384

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	455	0.44	Binding ≤ 10μM
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.57	Binding ≤ 10μM
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.50	Binding ≤ 10μM
PDE2A-1-E	Phosphodiesterase 2A (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	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)	2.98	6.86	-10.9	3	6	0	90	277.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	7.13	-33.95	4	6	1	91	278.38	7	↓ MOL2 SDF SMILES Flexibase

1614356

Analogs

1558334

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.50	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)	2.98	6.86	-10.48	3	6	0	90	277.372	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	6.84	-33.7	4	6	1	91	278.38	7	↓ MOL2 SDF SMILES Flexibase

3814314

Analogs

16951808

Draw Identity 99% 90% 80% 70%

Popular Name: NEBULARINE NEBULARINE

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.40	Binding ≤ 10μM
CDD-1-E	Cytidine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.39	Binding ≤ 10μM
Z80583-7-O	Vero (Kidney Cells) (cluster #7 Of 7), Other	Other	1	0.70	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)	-1.27	-3.14	-14.27	3	8	0	114	252.23	2	↓ MOL2 SDF SMILES Flexibase

6119090

Analogs

6599340
6599341
6599342
13813289
22067498

Draw Identity 99% 90% 80% 70%

Popular Name: Zebularine Zebularine

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.53	Binding ≤ 10μM
CDD-1-E	Cytidine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.50	Binding ≤ 10μM
CDD-1-E	Cytidine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	0.49	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)	-1.75	-5.94	-20.58	3	7	0	105	228.204	2	↓ MOL2 SDF SMILES Flexibase

40442819

Analogs

44608135
44608136

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4200	0.40	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)	-1.46	-3.79	-15.03	5	9	0	140	267.245	2	↓ MOL2 SDF SMILES Flexibase

1681688

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.39	Binding ≤ 10μM
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.55	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)	-0.74	-4.14	-17.12	3	9	0	133	265.229	6	↓ MOL2 SDF SMILES Flexibase

3814297

Analogs

12405523
34633627

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-213095

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.58	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)	1.72	-2.47	-11.17	3	5	0	81	253.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.82	-2.15	-38.48	4	5	1	82	254.354	8	↓ MOL2 SDF SMILES Flexibase

5114634

Analogs

12405523
34633627

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-213095

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.58	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)	1.72	3.58	-9.31	3	5	0	81	253.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	4.11	-40.91	4	5	1	82	254.354	8	↓ MOL2 SDF SMILES Flexibase

12405523

Analogs

34633627
3814297
5114634

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-213095

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.58	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)	1.72	-2.31	-9.11	3	5	0	81	253.346	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	-2	-40.81	4	5	1	82	254.354	8	↓ MOL2 SDF SMILES Flexibase

34633627

Analogs

3814297
5114634
12405523

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-213095

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.58	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)	1.72	3.32	-9.41	3	5	0	81	253.346	8	↓ MOL2 SDF SMILES Flexibase

1681689

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA-1-E	Adenosine Deaminase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	0.38	Binding ≤ 10μM
SAHH-1-E	Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.63	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)	-0.74	-4.14	-17.04	3	9	0	133	265.229	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = ADA-1-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 'ADA-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=ADA-1-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": "ADA-1-E",        
        "target.type": "B10"        

    });
</script>