UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3925617
3925617
6552411
6552411
12495062
12495062
33838837
33838837
44682019
44682019

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Popular Name: Prostaglandin I2 Prostaglandin I2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 8 0.45 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 43 0.41 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 3 0.48 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) 3.83 7.01 -49.3 2 5 -1 90 351.463 10 ↓

Analogs

4654793
4654793
27646542
27646542
27646548
27646548
33938184
33938184
38791645
38791645

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Popular Name: Calcipotriol Calcipotriol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 32 0.35 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) 4.59 7.65 -4.99 3 3 0 61 412.614 5 ↓

Analogs

3881666
3881666
3953891
3953891
3977785
3977785
4398249
4398249
4535881
4535881

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Popular Name: Yohimbine Hydrochloride Yohimbine Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1622 0.31 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 10000 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 95 0.38 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1057 0.32 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 966 0.32 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 289 0.35 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 49 0.39 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.48 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 54 0.39 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.40 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2430 0.30 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
ADA2A-2-E Alpha-2a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
ADA2B-2-E Alpha-2b Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
ADA2C-2-E Alpha-2c Adrenergic Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 165 0.37 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.44 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.38 ADME/T ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 360 0.35 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3162 0.30 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1100 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 505 0.34 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) 3.22 8.17 -43.2 3 5 1 67 355.458 2 ↓
Hi High (pH 8-9.5) 3.22 6.05 -10.14 2 5 0 66 354.45 2 ↓

Analogs

5972968
5972968
12504416
12504416
13507096
13507096
13507098
13507098
13507099
13507099

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Popular Name: Arachidonic acid Arachidonic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABP4-2-E Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic Eukaryotes 180 0.43 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 940 0.38 Functional ≤ 10μM
Z50643-1-O Hepatitis C Virus (cluster #1 Of 5), Other Other 10000 0.32 Functional ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other Other 5 0.53 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) 6.42 14.92 -43.78 0 2 -1 40 303.466 14 ↓
Lo Low (pH 4.5-6) 6.42 12.94 -5.78 1 2 0 37 304.474 14 ↓

Analogs

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Popular Name: JNJ-16259685 JNJ-16259685

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 106 0.41 Binding ≤ 10μM
GRM1-1-E Metabotropic Glutamate Receptor 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.53 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 77 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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.61 7.01 -12.95 0 4 0 48 325.408 3 ↓

Analogs

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Popular Name: CAY10412 CAY10412

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 3000 0.28 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 3000 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
Ref Reference (pH 7) 7.91 17.91 -5.99 0 2 0 26 400.628 17 ↓

Analogs

6474088
6474088
6474144
6474144

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Popular Name: ICI 192605 ICI 192605

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 13 0.39 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) 5.05 10.42 -52.15 1 5 -1 79 401.866 7 ↓

Analogs

34690226
34690226
34690227
34690227
34690228
34690228

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Popular Name: Celastrol Celastrol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HSF1-1-E Heat Shock Factor Protein 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.24 Binding ≤ 10μM
PTN11-2-E Protein-tyrosine Phosphatase 2C (cluster #2 Of 3), Eukaryotic Eukaryotes 3300 0.23 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 80 0.30 Functional ≤ 10μM
Z80387-2-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #2 Of 3), Other Other 3150 0.23 Functional ≤ 10μM
Z80418-3-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other Other 270 0.28 Functional ≤ 10μM
Z81170-2-O LNCaP (Prostate Carcinoma) (cluster #2 Of 5), Other Other 2500 0.24 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) 5.06 12.71 -61.14 1 4 -1 77 449.611 1 ↓
Lo Low (pH 4.5-6) 5.06 10.72 -16.51 2 4 0 75 450.619 1 ↓

Analogs

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Popular Name: SQ-29548 SQ-29548

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.37 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 60 0.36 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 9000 0.25 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 3.49 -5.48 -56.11 3 7 -1 102 386.472 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SQ-29548 SQ-29548

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TA2R-2-E Thromboxane A2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 36 0.37 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 60 0.36 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 9000 0.25 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 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) 3.49 7.62 -52.86 3 7 -1 103 386.472 10 ↓

Analogs

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Popular Name: Cicaprost Cicaprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1 0.47 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 3 0.44 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) 3.44 -1.98 -51.87 2 5 -1 89 373.469 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Cicaprost Cicaprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1 0.47 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 3 0.44 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) 3.44 7.35 -54.7 2 5 -1 90 373.469 6 ↓

Analogs

5758597
5758597
5758598
5758598
16952044
16952044

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Popular Name: 2'-Deoxy-2'-fluorocytidine 2'-Deoxy-2'-fluorocytidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1400 0.48 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) -1.96 -8.52 -20.02 4 7 0 110 245.21 2 ↓

Analogs

5758598
5758598
16952044
16952044
17174505
17174505
17174506
17174506
57331
57331

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Popular Name: 2'-Deoxy-2'-fluorocytidine 2'-Deoxy-2'-fluorocytidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1400 0.48 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) -1.96 -8.74 -16.5 4 7 0 110 245.21 2 ↓

Analogs

16952044
16952044
17174505
17174505
17174506
17174506
5758597
5758597

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Popular Name: 2'-Deoxy-2'-fluorocytidine 2'-Deoxy-2'-fluorocytidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1400 0.48 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) -1.96 -5.66 -16.96 4 7 0 111 245.21 2 ↓

Analogs

5758597
5758597

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Popular Name: 2'-Deoxy-2'-fluorocytidine 2'-Deoxy-2'-fluorocytidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 1400 0.48 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) -1.96 -4.85 -31.98 4 7 0 111 245.21 2 ↓

Analogs

57318
57318
3871112
3871112
3871113
3871113
3956771
3956771

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Popular Name: 5-ethyl-1-[(2R,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone 5-ethyl-1-[(2R,4R,5S)-4-hydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.47 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) -0.97 -2.88 -23.15 3 7 0 105 256.258 3 ↓

Analogs

3956771
3956771
25057
25057

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Popular Name: 5-ethyl-1-[(2S,4R,5S)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone 5-ethyl-1-[(2S,4R,5S)-4-hydroxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.47 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) -0.97 -3.76 -11.23 3 7 0 105 256.258 3 ↓

Analogs

3956771
3956771
25057
25057

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Popular Name: 5-ethyl-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-pyrimidine-2,4-dione 5-ethyl-1-[4-hydroxy-5-(hydroxym…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.47 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) -0.97 -3.53 -10.2 3 7 0 105 256.258 3 ↓

Analogs

3956771
3956771
25057
25057

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Popular Name: 5-ethyl-1-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-pyrimidine-2,4-dione 5-ethyl-1-[4-hydroxy-5-(hydroxym…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 900 0.47 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) -0.97 -2.68 -18.02 3 7 0 105 256.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: UCM707 UCM707

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-3-E Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic Eukaryotes 4700 0.27 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 67 0.36 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 800 0.30 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 800 0.30 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) 6.62 14.36 -8.48 1 3 0 42 383.576 16 ↓

Analogs

33820105
33820105
33820106
33820106

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Popular Name: Beraprost sodium Beraprost sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.34 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7600 0.25 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) 3.17 -2.15 -56.17 2 5 -1 89 397.491 8 ↓

Analogs

33820105
33820105
33820106
33820106

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Popular Name: Beraprost sodium Beraprost sodium

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.34 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 17 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 7600 0.25 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) 3.17 8.01 -56.2 2 5 -1 90 397.491 8 ↓

Analogs

3977873
3977873
3977874
3977874
3977875
3977875
4245621
4245621

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Popular Name: Etoposide Etoposide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CASP3-1-E Caspase-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.20 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.20 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.25 Functional ≤ 10μM
Z100733-1-O CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other Other 200 0.22 Functional ≤ 10μM
Z100752-1-O Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2900 0.18 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 3920 0.18 Functional ≤ 10μM
Z103204-2-O A427 (cluster #2 Of 4), Other Other 130 0.23 Functional ≤ 10μM
Z103413-1-O SW948 (cluster #1 Of 1), Other Other 1300 0.20 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.18 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 990 0.20 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 530 0.21 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2150 0.19 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 360 0.21 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 9000 0.17 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 2 0.29 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 1200 0.20 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 100 0.23 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 350 0.22 Functional ≤ 10μM
Z80112-1-O DAN-G (cluster #1 Of 2), Other Other 380 0.21 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 5160 0.18 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 970 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 750 0.20 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6600 0.17 Functional ≤ 10μM
Z80179-1-O J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 800 0.20 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 522 0.21 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 567 0.21 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 834 0.20 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 2300 0.19 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 878 0.20 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 600 0.21 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 65 0.24 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80288-1-O MOVP-3 (cluster #1 Of 1), Other Other 7550 0.17 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 1250 0.20 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 1500 0.19 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.24 Functional ≤ 10μM
Z80390-2-O PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other Other 7800 0.17 Functional ≤ 10μM
Z80435-1-O RT-112 (cluster #1 Of 1), Other Other 220 0.22 Functional ≤ 10μM
Z80436-1-O RT-4 (cluster #1 Of 1), Other Other 1330 0.20 Functional ≤ 10μM
Z80473-1-O SISO (cluster #1 Of 2), Other Other 150 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 300 0.22 Functional ≤ 10μM
Z80482-1-O SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other Other 5720 0.17 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 850 0.20 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 2500 0.19 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 275 0.22 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 4900 0.18 Functional ≤ 10μM
Z80546-1-O TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other Other 90 0.23 Functional ≤ 10μM
Z80548-4-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other Other 2160 0.19 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.21 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 3480 0.18 Functional ≤ 10μM
Z80601-1-O XRS6 (cluster #1 Of 1), Other Other 140 0.23 Functional ≤ 10μM
Z80604-1-O YAPC (cluster #1 Of 2), Other Other 1320 0.20 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 240 0.22 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 9980 0.17 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 160 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 3667 0.18 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 740 0.20 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 591 0.21 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 820 0.20 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 1590 0.19 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 1192 0.20 Functional ≤ 10μM
Z80901-1-O HaCaT (Keratinocytes) (cluster #1 Of 2), Other Other 550 0.21 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 9500 0.17 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 4900 0.18 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 90 0.23 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 500 0.21 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 3250 0.18 Functional ≤ 10μM
Z81065-1-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 985 0.20 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 160 0.23 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 800 0.20 Functional ≤ 10μM
Z81126-1-O KYSE-150 Cell Line (cluster #1 Of 1), Other Other 700 0.21 Functional ≤ 10μM
Z81128-1-O KYSE-520 Cell Line (cluster #1 Of 1), Other Other 410 0.21 Functional ≤ 10μM
Z81130-1-O KYSE-70 Cell Line (cluster #1 Of 1), Other Other 790 0.20 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 180 0.22 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 577 0.21 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 8930 0.17 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 700 0.21 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 240 0.22 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 80 0.24 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 900 0.20 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 300 0.22 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 3930 0.18 ADME/T ≤ 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) 0.70 -7.49 -18.52 3 13 0 160 588.562 5 ↓

Analogs

4475164
4475164
4499039
4499039
4499043
4499043
4499047
4499047
9207398
9207398

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Popular Name: NECA NECA

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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 17 0.49 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 85 0.45 Binding ≤ 10μM
OXGR1-1-E G Protein-coupled Receptor 80 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.47 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.46 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 394 0.41 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 89 0.45 Functional ≤ 10μM
Z100273-1-O P3 Purinoceptor (cluster #1 Of 1), Other Other 37 0.47 Binding ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 40 0.47 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 600 0.40 Functional ≤ 10μM
Z50588-3-O Canis Familiaris (cluster #3 Of 7), Other Other 150 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 160 0.43 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 -1.18 -15.18 5 10 0 148 308.298 3 ↓

Analogs

5541290
5541290
5541297
5541297
6069517
6069517
21999982
21999982
1484
1484

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Popular Name: FMAU FMAU

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KITH-1-E Thymidine Kinase (cluster #1 Of 2), Eukaryotic Eukaryotes 180 0.52 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 100 0.54 Functional ≤ 10μM
Z50606-1-O Hepatitis B Virus (cluster #1 Of 3), Other Other 830 0.47 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) -1.42 -6.75 -19.2 3 7 0 104 260.221 2 ↓

Analogs

3201876
3201876
3201878
3201878
3830179
3830179
3978047
3978047
3978049
3978049

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Popular Name: Adenosine Adenosine

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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 5 0.61 Binding ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.61 Binding ≤ 10μM
AA3R-2-E Adenosine Receptor A3 (cluster #2 Of 6), Eukaryotic Eukaryotes 100 0.52 Binding ≤ 10μM
ADK-1-E Adenosine Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.37 Binding ≤ 10μM
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.48 Functional ≤ 10μM
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
AA3R-1-E Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.48 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.50 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6000 0.38 Functional ≤ 10μM
Z50588-2-O Canis Familiaris (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 700 0.45 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) -0.85 -4.39 -15.03 5 9 0 140 267.245 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LY223982 LY223982

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.31 Binding ≤ 10μM
LT4R2-1-E Leukotriene B4 Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 11 0.30 Binding ≤ 10μM
LT4R1-1-E Leukotriene B4 Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.30 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 74 0.27 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 6000 0.20 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) 6.90 2.39 -113.85 0 7 -2 115 500.547 14 ↓

Analogs

39351828
39351828
39351829
39351829
39351830
39351830
39351831
39351831

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Popular Name: Iloprost Iloprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 48 0.39 Functional ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 11 0.43 Functional ≤ 10μM
Z81011-3-O Human Cell Lines (cluster #3 Of 3), Other Other 3 0.46 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) 3.68 9.38 -48.27 2 4 -1 81 359.486 8 ↓
Lo Low (pH 4.5-6) 3.68 7.41 -10.25 3 4 0 78 360.494 8 ↓

Analogs

39351828
39351828
39351829
39351829
39351830
39351830
39351831
39351831

Draw Identity 99% 90% 80% 70%

Popular Name: Iloprost Iloprost

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
Z102352-3-O Plasma (cluster #3 Of 3), Other Other 5 0.45 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 48 0.39 Functional ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 11 0.43 Functional ≤ 10μM
Z81011-3-O Human Cell Lines (cluster #3 Of 3), Other Other 3 0.46 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) 3.68 9.17 -48.41 2 4 -1 81 359.486 8 ↓
Lo Low (pH 4.5-6) 3.68 7.2 -10.44 3 4 0 78 360.494 8 ↓

Analogs

5820938
5820938

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Popular Name: Prostaglandin E1 Prostaglandin E1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R1-2-E Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 41 0.41 Binding ≤ 10μM
PE2R3-2-E Prostanoid EP3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
PE2R4-2-E Prostanoid EP4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.38 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.47 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 70 0.40 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) 3.36 7.89 -49.67 2 5 -1 98 353.479 13 ↓
Lo Low (pH 4.5-6) 3.36 5.91 -10.15 3 5 0 95 354.487 13 ↓

Analogs

7999040
7999040
16940636
16940636
43278973
43278973
3872623
3872623

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Popular Name: FORSKOLIN FORSKOLIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.36 Binding ≤ 10μM
GTR1-1-E Solute Carrier Family 2, Facilitated Glucose Transporter Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
ADCY1-2-E Brain Adenylate Cyclase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 500 0.30 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.28 Functional ≤ 10μM
Z100499-2-O SARS Coronavirus (cluster #2 Of 2), Other Other 7500 0.25 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 240 0.32 Functional ≤ 10μM
Z50597-11-O Rattus Norvegicus (cluster #11 Of 12), Other Other 240 0.32 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) 1.71 4.52 -9.24 3 7 0 113 410.507 3 ↓

Analogs

8860450
8860450
8860452
8860452
12496551
12496551
4095813
4095813
4543697
4543697

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Popular Name: Leukotriene B4 Leukotriene B4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LT4R1-2-E Leukotriene B4 Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 32 0.44 Binding ≤ 10μM
LT4R2-2-E Leukotriene B4 Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 2 0.51 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) 4.35 8.63 -49.42 2 4 -1 81 335.464 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Calcitriol Calcitriol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VDR-1-E Vitamin D Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 8 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 50 0.34 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 3 0.40 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 52 0.34 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 10 0.37 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 17 0.36 Functional ≤ 10μM
Z81117-2-O Keratinocytes (Keratinocytes) (cluster #2 Of 2), Other Other 27 0.35 Functional ≤ 10μM
Z81298-1-O PE Cell Line (cluster #1 Of 1), Other Other 100 0.33 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 0 0.00 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) 5.56 6.98 -5.55 3 3 0 61 416.646 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Mitomycin C Mitomycin C

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 500 0.37 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 60 0.42 Functional ≤ 10μM
Z80055-1-O CAKI-1 (Kidney Carcinoma Cells) (cluster #1 Of 2), Other Other 40 0.43 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 1 0.53 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 450 0.37 Functional ≤ 10μM
Z80115-1-O DC3F (cluster #1 Of 1), Other Other 82 0.41 Functional ≤ 10μM
Z80117-1-O DC3F/AD-II (cluster #1 Of 2), Other Other 110 0.41 Functional ≤ 10μM
Z80125-8-O DU-145 (Prostate Carcinoma) (cluster #8 Of 9), Other Other 170 0.39 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 50 0.43 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 99 0.41 Functional ≤ 10μM
Z80186-4-O K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other Other 470 0.37 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 90 0.41 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 960 0.35 Functional ≤ 10μM
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 270 0.38 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 51 0.43 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 535 0.37 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 48 0.43 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1500 0.34 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 200 0.39 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 993 0.35 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 200 0.39 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 7 0.48 Functional ≤ 10μM
Z80647-1-O 833K Cell Line (cluster #1 Of 1), Other Other 328 0.38 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 4500 0.31 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 400 0.37 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 40 0.43 Functional ≤ 10μM
Z80776-1-O Clone 62 Cell Line (cluster #1 Of 1), Other Other 1500 0.34 Functional ≤ 10μM
Z80888-1-O H2987 Cell Line (cluster #1 Of 1), Other Other 1600 0.34 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 1700 0.34 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 10 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 5400 0.31 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 50 0.43 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 600 0.36 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 810 0.36 Functional ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 800 0.36 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 70 0.42 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 4030 0.31 ADME/T ≤ 10μM
Z81264-1-O V79 (Lung Fibroblasts) (cluster #1 Of 2), Other Other 400 0.37 ADME/T ≤ 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) -1.23 -4.19 -10.5 4 9 0 145 334.332 4 ↓
Mid Mid (pH 6-8) -1.23 -4.19 -11.87 4 9 0 145 334.332 4 ↓

Analogs

5430822
5430822
5430826
5430826
6091415
6091415
16941331
16941331

Draw Identity 99% 90% 80% 70%

Popular Name: 2-b-D-Ribofuranosyl-4-thiazolecarboxamide 2-b-D-Ribofuranosyl-4-thiazoleca…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 94 0.58 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 10000 0.41 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 7500 0.42 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 6400 0.43 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 9320 0.41 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 1010 0.49 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 5290 0.43 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 7400 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8490 0.42 Functional ≤ 10μM
Z80285-1-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other Other 5200 0.44 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 850 0.50 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 2200 0.47 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 8200 0.42 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 5700 0.43 Functional ≤ 10μM
Z81166-1-O LLC Cell Line (cluster #1 Of 1), Other Other 1500 0.48 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 4760 0.44 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other Other 1840 0.47 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 890 0.50 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 5290 0.43 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6390 0.43 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 850 0.50 ADME/T ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 2), Other Other 510 0.52 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 4760 0.44 ADME/T ≤ 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) -1.52 -8.8 -12.79 5 7 0 126 260.271 3 ↓

Parameters Provided:

target.name = Z50587-5-O
target.type = F10
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 'Z50587-5-O' AND t.atype_fk = 5 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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