UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8071079
8071079

Draw Identity 99% 90% 80% 70%

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 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 (Ų) 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
Mid Mid (pH 6-8) -2.08 -3.46 -31.4 5 8 1 113 269.281 2

Analogs

1614354
1614354
1614355
1614355
1614356
1614356

Draw Identity 99% 90% 80% 70%

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 (Ų) 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
Lo Low (pH 4.5-6) -1.37 -2.92 -34.6 4 6 1 91 278.38 7
Lo Low (pH 4.5-6) 2.97 -2.92 -34.6 4 6 1 91 278.38 7

Analogs

1558334
1558334

Draw Identity 99% 90% 80% 70%

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 (Ų) 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
Lo Low (pH 4.5-6) -1.37 -2.87 -34.17 4 6 1 91 278.38 7

Analogs

1558334
1558334

Draw Identity 99% 90% 80% 70%

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 (Ų) 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
Lo Low (pH 4.5-6) 2.98 7.13 -33.95 4 6 1 91 278.38 7

Analogs

1558334
1558334

Draw Identity 99% 90% 80% 70%

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 (Ų) 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
Lo Low (pH 4.5-6) 2.98 6.84 -33.7 4 6 1 91 278.38 7

Analogs

16951808
16951808

Draw Identity 99% 90% 80% 70%

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 (Ų) 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

Analogs

6599340
6599340
6599341
6599341
6599342
6599342
13813289
13813289
22067498
22067498

Draw Identity 99% 90% 80% 70%

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 (Ų) 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

Analogs

44608135
44608135
44608136
44608136

Draw Identity 99% 90% 80% 70%

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 (Ų) 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

Analogs

Draw Identity 99% 90% 80% 70%

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 (Ų) 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

Analogs

12405523
12405523
34633627
34633627

Draw Identity 99% 90% 80% 70%

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 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 (Ų) 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
Mid Mid (pH 6-8) -1.82 -2.15 -38.48 4 5 1 82 254.354 8

Analogs

12405523
12405523
34633627
34633627

Draw Identity 99% 90% 80% 70%

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 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 (Ų) 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
Mid Mid (pH 6-8) 1.72 4.11 -40.91 4 5 1 82 254.354 8

Analogs

34633627
34633627
3814297
3814297
5114634
5114634

Draw Identity 99% 90% 80% 70%

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 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 (Ų) 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
Mid Mid (pH 6-8) 1.72 -2 -40.81 4 5 1 82 254.354 8

Analogs

3814297
3814297
5114634
5114634
12405523
12405523

Draw Identity 99% 90% 80% 70%

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 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 (Ų) 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

Analogs

Draw Identity 99% 90% 80% 70%

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 (Ų) 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

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

Embed Link to Results