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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Dihydrobiopterin Dihydrobiopterin

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.65 -4.34 -17.19 6 8 0 137 239.235 2 ↓
Lo Low (pH 4.5-6) -1.07 -4.43 -43.98 7 8 1 138 240.243 2 ↓
Lo Low (pH 4.5-6) -1.07 -4.17 -38.96 7 8 1 138 240.243 2 ↓

Analogs

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Popular Name: Phenazopyridine hydrochloride Phenazopyridine hydrochloride

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.49 1.41 -7.7 4 5 0 90 213.244 2 ↓
Mid Mid (pH 6-8) 2.49 1.89 -34.29 5 5 1 91 214.252 2 ↓
Lo Low (pH 4.5-6) 2.49 3.21 -33.91 5 5 1 91 214.252 2 ↓

Analogs

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Popular Name: 2-Amino-4,6-dihydroxypyridine 2-Amino-4,6-dihydroxypyridine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Mid Mid (pH 6-8) -0.34 -1.87 -50.91 3 4 -1 82 125.107 0 ↓

Analogs

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Popular Name: Atrazine-2-hydroxy Atrazine-2-hydroxy

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.19 4.71 -38.4 4 6 1 84 198.25 4 ↓
Hi High (pH 8-9.5) 1.19 4.32 -13.13 3 6 0 83 197.242 4 ↓

Analogs

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Popular Name: dCDP dCDP

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

19850119
19850119
13431057
13431057
13431059
13431059

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Popular Name: Cytidine-5'-triphosphate disodium salt Cytidine-5'-triphosphate disodiu…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

13431057
13431057
13431059
13431059
13431061
13431061
13431062
13431062
19850119
19850119

Draw Identity 99% 90% 80% 70%

Popular Name: Cytidine-5'-triphosphate disodium salt Cytidine-5'-triphosphate disodiu…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cytidine-5'-triphosphate disodium salt Cytidine-5'-triphosphate disodiu…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: CDP CDP

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.23 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6300 0.23 Binding ≤ 10μM
P2RY1-1-E Purinergic Receptor P2Y1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2800 0.25 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 56 0.33 Functional ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.26 Functional ≤ 10μM
P2RX3-1-E P2X Purinoceptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 340 0.29 Functional ≤ 10μM
P2RX4-1-E P2X Purinoceptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Functional ≤ 10μM
P2RX5-1-E P2X Purinoceptor 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RX6-1-E P2X Purinoceptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.23 Functional ≤ 10μM
P2RY2-1-E Purinergic Receptor P2Y2 (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.32 Functional ≤ 10μM
P2RY4-1-E Pyrimidinergic Receptor P2Y4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Functional ≤ 10μM
P2Y11-1-E Purinergic Receptor P2Y11 (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.25 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 3190 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.23 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.23 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 2800 0.25 Binding ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 1500 0.26 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 56 0.33 Functional ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 1400 0.26 Functional ≤ 10μM
P2RX3_HUMAN P56373 P2X Purinoceptor 3, Human 340 0.29 Functional ≤ 10μM
P2RX4_RAT P51577 P2X Purinoceptor 4, Rat 1000 0.27 Functional ≤ 10μM
P2RX4_HUMAN Q99571 P2X Purinoceptor 4, Human 500 0.28 Functional ≤ 10μM
P2RX5_RAT P51578 P2X Purinoceptor 5, Rat 1000 0.27 Functional ≤ 10μM
P2RX6_RAT P51579 P2X Purinoceptor 6, Rat 1000 0.27 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.35 Functional ≤ 10μM
P2Y11_HUMAN Q96G91 Purinergic Receptor P2Y11, Human 3300 0.25 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 3190 0.25 Functional ≤ 10μM
P2RY2_HUMAN P41231 Purinergic Receptor P2Y2, Human 230 0.30 Functional ≤ 10μM
P2RY4_RAT O35811 Pyrimidinergic Receptor P2Y4, Rat 1800 0.26 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

Analogs

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Popular Name: Adenosine triphosphate Adenosine triphosphate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.39 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RY1_RAT P49651 Purinergic Receptor P2Y1, Rat 590 0.28 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

Analogs

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Popular Name: ADP ADP

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5NTD-1-E 5'-nucleotidase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.47 Binding ≤ 10μM
GRP78-1-E 78 KDa Glucose-regulated Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 3830 0.28 Binding ≤ 10μM
HSP7C-1-E Heat Shock Cognate 71 KDa Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.36 Binding ≤ 10μM
KAP2-1-E CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCA-1-E CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
KAPCB-1-E CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.26 Binding ≤ 10μM
P2RX1-1-E P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.26 Functional ≤ 10μM
P2RY1-1-E P2Y Purinoceptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.36 Functional ≤ 10μM
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 69 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 1μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 1μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 1μM
5NTD_RAT P21588 5'-nucleotidase, Rat 0.91 0.47 Binding ≤ 10μM
GRP78_HUMAN P11021 78 KDa Glucose-regulated Protein, Human 2170 0.29 Binding ≤ 10μM
KAPCA_MOUSE P05132 CAMP-dependent Protein Kinase Alpha-catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAPCB_MOUSE P68181 CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit, Mouse 10000 0.26 Binding ≤ 10μM
KAP2_BOVIN P00515 CAMP-dependent Protein Kinase Type II-alpha Regulatory Subunit, Bovin 10000 0.26 Binding ≤ 10μM
HSP7C_BOVIN P19120 Heat Shock Cognate 71 KDa Protein, Bovin 110 0.36 Binding ≤ 10μM
HSP7C_HUMAN P11142 Heat Shock Cognate 71 KDa Protein, Human 260 0.34 Binding ≤ 10μM
P2RX1_HUMAN P51575 P2X Purinoceptor 1, Human 10000 0.26 Functional ≤ 10μM
P2RY1_MELGA P49652 P2Y Purinoceptor 1, Melga 100 0.36 Functional ≤ 10μM
P2RY1_HUMAN P47900 Purinergic Receptor P2Y1, Human 14 0.41 Functional ≤ 10μM
P2Y12_RAT Q9EPX4 Purinergic Receptor P2Y12, Rat 69 0.37 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
Hi High (pH 8-9.5) 3.79 9.28 -36.43 1 2 1 8 233.379 3 ↓

Analogs

31308647
31308647
31308651
31308651
35000839
35000839
35000840
35000840
35000842
35000842

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Popular Name: Guanosine diphosphate Guanosine diphosphate

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

13436570
13436570
13436573
13436573
13436576
13436576
13436579
13436579
8215755
8215755

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Popular Name: 2'-Deoxyguanosine-5'-triphosphate trisodium salt 2'-Deoxyguanosine-5'-triphosphat…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8215755
8215755

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Popular Name: DGTP DGTP

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -4.25 -5.62 -178.53 5 18 -3 288 504.158 8 ↓
Mid Mid (pH 6-8) -4.55 -2.36 -236.83 5 18 -3 287 504.158 8 ↓

Analogs

13436570
13436570
13436573
13436573
13436576
13436576
13436579
13436579
8215755
8215755

Draw Identity 99% 90% 80% 70%

Popular Name: 2'-Deoxyguanosine-5'-triphosphate trisodium salt 2'-Deoxyguanosine-5'-triphosphat…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Isoxanthopterin Isoxanthopterin

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.72 -3.32 -50.87 3 7 -1 121 178.131 0 ↓
Ref Reference (pH 7) -0.72 -3.23 -47.68 3 7 -1 121 178.131 0 ↓
Hi High (pH 8-9.5) -0.26 -5.46 -104.45 2 7 -2 124 177.123 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-Amino-1H-purin-2(7H)-one sulfate 6-Amino-1H-purin-2(7H)-one sulfate

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.12 -0.82 -55.23 5 6 1 102 152.137 0 ↓
Hi High (pH 8-9.5) 0.34 -3.23 -62.94 3 6 -1 104 150.121 0 ↓
Hi High (pH 8-9.5) 0.34 -2.46 -35.05 3 6 -1 104 150.121 0 ↓

Analogs

8615332
8615332

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Popular Name: N,N-dimethyl-7H-purin-6-amine N,N-dimethyl-7H-purin-6-amine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.39 -9.94 1 5 0 58 163.184 1 ↓
Lo Low (pH 4.5-6) 0.85 4.12 -31.1 2 5 1 59 164.192 1 ↓

Analogs

32141845
32141845

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Popular Name: 1,N6-ethenoadenine 1,N6-ethenoadenine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.01 5.53 -30.01 1 5 0 59 159.152 0 ↓
Ref Reference (pH 7) -0.01 5.6 -15.57 1 5 0 59 159.152 0 ↓
Ref Reference (pH 7) -0.01 5.8 -18.06 1 5 0 59 159.152 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Uric acid Uric acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GUAD-1-E Guanine Deaminase (cluster #1 Of 1), Eukaryotic Eukaryotes 4340 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GUAD_HUMAN Q9Y2T3 Guanine Deaminase, Human 4340 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) -0.99 -5.59 -30.42 3 7 -1 117 167.104 0 ↓
Lo Low (pH 4.5-6) -1.44 -3.48 -11.55 4 7 0 114 168.112 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-Oxoguanine 8-Oxoguanine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.83 -3.4 -55.25 4 7 -1 124 166.12 0 ↓
Mid Mid (pH 6-8) -1.66 -6.13 -90.31 1 7 -2 122 163.096 0 ↓
Mid Mid (pH 6-8) -1.28 -1.53 -14.08 5 7 0 120 167.128 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thioguanine Thioguanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-15-O Plasmodium Falciparum (cluster #15 Of 22), Other Other 10000 0.64 Functional ≤ 10μM
Z80064-3-O CCRF-CEM (T-cell Leukemia) (cluster #3 Of 9), Other Other 870 0.77 Functional ≤ 10μM
Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 3897 0.69 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 1240 0.75 Functional ≤ 10μM
Z80186-10-O K562 (Erythroleukemia Cells) (cluster #10 Of 11), Other Other 3900 0.69 Functional ≤ 10μM
Z80362-8-O P388 (Lymphoma Cells) (cluster #8 Of 8), Other Other 300 0.83 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 2820 0.71 Functional ≤ 10μM
Z80874-7-O CEM (T-cell Leukemia) (cluster #7 Of 7), Other Other 2980 0.70 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 2820 0.71 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 870.1 0.77 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 2980 0.70 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3897 0.69 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1240 0.75 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1540 0.74 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 300 0.83 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.64 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) -0.58 3.49 -22.11 4 5 0 83 167.197 0 ↓
Hi High (pH 8-9.5) 0.14 3.08 -52.15 3 5 -1 80 166.189 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: oxalurate oxalurate

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.06 -3.4 -48.41 3 6 -1 112 131.067 1 ↓

Analogs

4298371
4298371
4298369
4298369

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Popular Name: 3-Hydroxy-2-ureido-butyric acid 3-Hydroxy-2-ureido-butyric acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.12 -6.66 -45.68 4 6 -1 115 161.137 3 ↓

Analogs

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Popular Name: 2-[(aminocarbonyl)amino]-3-hydroxypropanoic acid 2-[(aminocarbonyl)amino]-3-hydro…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.48 -6.81 -56.9 4 6 -1 115 147.11 3 ↓

Analogs

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Popular Name: Allantoic acid Allantoic acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.35 -9.58 -50.57 6 8 -1 150 175.124 3 ↓

Analogs

2093008
2093008

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Popular Name: (S)-2-Ureidopentanedioic acid (S)-2-Ureidopentanedioic acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -3.06 0.27 -108.25 3 7 -2 135 188.139 5 ↓
Lo Low (pH 4.5-6) -3.06 -1.71 -55.94 4 7 -1 133 189.147 5 ↓

Analogs

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Popular Name: Maleamide Maleamide

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.70 -2.9 -16.68 4 4 0 86 114.104 2 ↓

Analogs

39333703
39333703

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Popular Name: Maleic Acid MonoaMide Maleic Acid MonoaMide

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.19 0.56 -59.21 2 4 -1 83 114.08 2 ↓

Analogs

34227551
34227551
34227552
34227552
34227553
34227553
34227554
34227554

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Popular Name: 2-(3-aminopropylsulfanylmethyl)-5-(6-aminopurin-9-yl)-tetrahydrofuran-3,4-diol 2-(3-aminopropylsulfanylmethyl)-…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.62 -0.67 -56.12 7 9 1 147 341.417 6 ↓
Lo Low (pH 4.5-6) -0.62 -4.78 -86.81 8 9 2 148 342.425 6 ↓
Lo Low (pH 4.5-6) -0.62 -0.4 -85.53 8 9 2 148 342.425 6 ↓

Analogs

5354733
5354733
5355085
5355085
41682226
41682226
41682228
41682228
41682521
41682521

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Popular Name: L-Dihydroorotic acid L-Dihydroorotic acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.80 -4.04 -45.24 2 6 -1 98 157.105 1 ↓

Analogs

5354733
5354733
5355085
5355085
41682226
41682226
41682228
41682228
41682521
41682521

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Popular Name: DL-Dihydroorotic acid DL-Dihydroorotic acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.80 -3.96 -37.65 2 6 -1 98 157.105 1 ↓

Analogs

6219531
6219531

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Popular Name: Barbituric acid Barbituric acid

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.77 -4.56 -32.2 2 5 -1 89 127.079 0 ↓

Analogs

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Popular Name: 3H-1,2,4-Triazole-3-carboxylic acid, 5-amino- (9CI) 3H-1,2,4-Triazole-3-carboxylic a…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.41 -1.24 -35.34 3 6 0 105 128.091 1 ↓

Analogs

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Popular Name: 3H-1,2,4-Triazole-3-carboxylic acid, 5-amino- (9CI) 3H-1,2,4-Triazole-3-carboxylic a…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.41 -1.18 -35 3 6 0 105 128.091 1 ↓

Analogs

32212687
32212687
32212690
32212690

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Popular Name: (2,5-Dioxoimidazolidin-4-yl)acetic acid (2,5-Dioxoimidazolidin-4-yl)acet…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.57 -4.44 -40.47 2 6 -1 98 157.105 2 ↓

Analogs

32212687
32212687
32212690
32212690

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Popular Name: (2,5-Dioxoimidazolidin-4-yl)acetic acid (2,5-Dioxoimidazolidin-4-yl)acet…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.57 -4.41 -40.47 2 6 -1 98 157.105 2 ↓

Analogs

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Popular Name: 2-GUANIDINOBENZIMIDAZOLE 2-GUANIDINOBENZIMIDAZOLE

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 5.41 -37.54 6 5 1 92 176.203 2 ↓

Analogs

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Popular Name: 4-Aminoimidazole 4-Aminoimidazole

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.64 -0.24 -33.23 3 3 1 52 84.102 0 ↓
Hi High (pH 8-9.5) -0.64 -0.71 -7.07 2 3 0 51 83.094 0 ↓

Analogs

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Popular Name: 4-AMINOPYRIDINE 4-AMINOPYRIDINE

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.28 1.07 -28.7 3 2 1 40 95.125 0 ↓
Hi High (pH 8-9.5) -0.28 0.59 -4.62 2 2 0 39 94.117 0 ↓

Analogs

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Popular Name: 2,6-Diaminopyridine 2,6-Diaminopyridine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.35 0.7 -26 5 3 1 66 110.14 0 ↓

Analogs

32192252
32192252
2382751
2382751

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Popular Name: CHEBI:23599; CHEBI:4376 CHEBI:23599; CHEBI:4376

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.28 1.87 -41.96 5 6 1 98 156.169 2 ↓
Ref Reference (pH 7) -0.28 1.94 -40.78 5 6 1 98 156.169 2 ↓
Hi High (pH 8-9.5) -0.28 1.45 -17.75 4 6 0 97 155.161 2 ↓

Analogs

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Popular Name: CHEBI:19501; CHEBI:1041 CHEBI:19501; CHEBI:1041

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 -1.97 -42.13 2 5 -1 88 145.529 0 ↓

Analogs

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Popular Name: AMMELIDE AMMELIDE

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.60 -1.24 -41.83 5 6 1 106 129.099 0 ↓

Analogs

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Popular Name: AMMELINE AMMELINE

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.45 0.03 -46.45 6 6 1 112 128.115 0 ↓
Hi High (pH 8-9.5) -1.45 -0.47 -15.18 5 6 0 111 127.107 0 ↓

Analogs

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Popular Name: 4-Thiouracil 4-Thiouracil

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.10 -1.1 -55.36 1 3 -1 52 127.148 0 ↓
Mid Mid (pH 6-8) 0.63 -4.93 -6.78 1 3 0 46 128.156 0 ↓

Analogs

6327746
6327746
6361947
6361947

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Popular Name: Sulfamonomethoxine Sulfamonomethoxine

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.38 -0.13 -47.69 2 7 -1 109 279.301 4 ↓
Mid Mid (pH 6-8) 0.38 0.31 -11.85 3 7 0 107 280.309 4 ↓

Analogs

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Popular Name: 4-amino-2-hydroxy-5-pyrimidinecarboxylic acid 4-amino-2-hydroxy-5-pyrimidineca…

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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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 -4.52 -42.49 3 6 -1 111 154.105 1 ↓

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