UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

17378760
17378760
106856
106856

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Popular Name: C3-oxacyanine C3-oxacyanine

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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) 1.24 11.98 -21.63 0 4 1 35 333.411 4 ↓

Analogs

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Popular Name: 9-(2-(Ethoxycarbonyl)phenyl)-3,6-bis(ethylamino)-2,7-dimethylxanthylium chloride 9-(2-(Ethoxycarbonyl)phenyl)-3,6…

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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) 3.75 14.41 -12.32 2 5 0 62 443.567 8 ↓

Analogs

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Popular Name: 2-Arachidonoylglycerol 2-Arachidonoylglycerol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-2-E Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 480 0.33 Binding ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 100 0.36 Binding ≤ 10μM
FAAH1-4-E Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.40 Functional ≤ 10μM
CNR2-2-E Cannabinoid CB2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 480 0.33 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 100 0.36 Binding ≤ 1μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 100 0.36 Binding ≤ 1μM
FAAH1_HUMAN O00519 Anandamide Amidohydrolase, Human 5000 0.27 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 480 0.33 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 100 0.36 Binding ≤ 10μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 100 0.36 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 1300 0.31 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 23 0.40 Functional ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 17 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) 5.45 11.89 -8.62 2 4 0 67 378.553 18 ↓

Analogs

34223604
34223604
39263082
39263082

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Popular Name: 2-Naphthaldehyde 2-Naphthaldehyde

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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) 2.91 1.72 -7.64 0 1 0 17 156.184 1 ↓

Analogs

34223604
34223604
39263082
39263082

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Popular Name: 1-Naphthaldehyde 1-Naphthaldehyde

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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) 2.89 1.71 -6.68 0 1 0 17 156.184 1 ↓

Analogs

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Popular Name: (-)-glyceollin II (-)-glyceollin II

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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) 3.33 -4.06 -11.06 2 5 0 68 338.359 0 ↓

Analogs

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Popular Name: Chrysene Chrysene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HPRT-1-E Hypoxanthine-guanine Phosphoribosyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 8980 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HPRT_HUMAN P00492 Hypoxanthine-guanine Phosphoribosyltransferase, Human 8980 0.39 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) 5.46 1.6 -6.78 0 0 0 0 228.294 0 ↓

Analogs

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Popular Name: p-Phenylenediamine p-Phenylenediamine

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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) 0.09 0.24 -3.12 4 2 0 52 108.144 0 ↓

Analogs

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Popular Name: Benz[a]anthracene Benz[a]anthracene

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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) 5.46 1.66 -6.6 0 0 0 0 228.294 0 ↓

Analogs

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Popular Name: S-Methyl thioacetate S-Methyl thioacetate

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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) 1.09 2.4 -3.73 0 1 0 17 90.147 1 ↓

Analogs

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Popular Name: Propidium iodide Propidium iodide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-2-E Acetylcholinesterase (cluster #2 Of 12), Eukaryotic Eukaryotes 6289 0.23 Binding ≤ 10μM
Z104302-7-O Glutamate NMDA Receptor (cluster #7 Of 7), Other Other 6800 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 6289 0.23 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 7140 0.23 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 1100 0.27 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 3730 0.25 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 6800 0.23 Binding ≤ 10μM
Z104302 Z104302 Glutamate NMDA Receptor 6800 0.23 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) -3.00 13.2 -76.08 4 4 2 56 414.597 7 ↓

Analogs

6415395
6415395
8534466
8534466
8534469
8534469

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Popular Name: Fludrocortisone Fludrocortisone

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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 3.14 -15.59 3 5 0 95 380.456 2 ↓

Analogs

1639
1639
931
931

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Popular Name: Loxapine Succinate Loxapine Succinate

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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 6 0.50 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.44 Binding ≤ 10μM
5HT7R-2-E Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 43 0.45 Binding ≤ 10μM
ACM1-1-E Muscarinic Acetylcholine Receptor M1 (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.32 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 22 0.47 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.51 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 21 0.47 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 18 0.47 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 18 0.47 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21 0.47 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 21 0.47 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 22 0.47 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14 0.48 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 1000 0.37 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.50 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1000 0.37 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 15 0.48 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 43 0.45 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 18 0.47 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 21 0.47 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 21 0.47 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 22 0.47 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 14 0.48 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 1000 0.37 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 5500 0.32 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6 0.50 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1000 0.37 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 15 0.48 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 43 0.45 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 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) 4.25 7.92 -8.16 0 4 0 33 327.815 1 ↓

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
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.31 0.44 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 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

3978019
3978019
3978020
3978020
3978021
3978021
3978022
3978022
4245706
4245706

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Popular Name: CYPROTERONE ACETATE CYPROTERONE ACETATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 636 0.30 Binding ≤ 10μM
AA2BR-1-E Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 636 0.30 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 14 0.38 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 23 0.37 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 7943 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.76 0.44 Binding ≤ 1μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 336 0.31 Binding ≤ 1μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 336 0.31 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 14 0.38 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 0.76 0.44 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 336 0.31 Binding ≤ 10μM
AA2BR_RAT P29276 Adenosine A2b Receptor, Rat 336 0.31 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 14 0.38 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 23 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 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) 4.44 12.38 -17.52 0 4 0 60 416.945 3 ↓

Analogs

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Popular Name: Butyramide Butyramide

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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) 0.48 -0.25 -7.28 2 2 0 43 87.122 2 ↓

Analogs

33954854
33954854

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Popular Name: (Z)-phenylacetaldoxime (Z)-phenylacetaldoxime

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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) 1.66 3.06 -5.22 1 2 0 33 135.166 2 ↓

Analogs

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Popular Name: 2-Methylnaphthalene 2-Methylnaphthalene

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2A5-2-E Cytochrome P450 2A5 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.66 ADME/T ≤ 10μM
CP2A6-1-E Cytochrome P450 2A6 (cluster #1 Of 5), Eukaryotic Eukaryotes 2400 0.72 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2A5_MOUSE P20852 Cytochrome P450 2A5, Mouse 6998.41996 0.66 ADME/T ≤ 10μM
CP2A6_HUMAN P11509 Cytochrome P450 2A6, Human 2398.83292 0.72 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) 3.57 7.42 -3.56 0 0 0 0 142.201 0 ↓

Analogs

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Popular Name: 1-Methylnaphthalene 1-Methylnaphthalene

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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) 3.55 7.3 -3.72 0 0 0 0 142.201 0 ↓

Analogs

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Popular Name: Milrinone Milrinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
E1BN64-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.53 Binding ≤ 10μM
O77823-1-E Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.46 Binding ≤ 10μM
PDE3A-2-E Phosphodiesterase 3A (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE3B-2-E Phosphodiesterase 3B (cluster #2 Of 2), Eukaryotic Eukaryotes 930 0.53 Binding ≤ 10μM
PDE4A-3-E Phosphodiesterase 4A (cluster #3 Of 3), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4B-2-E Phosphodiesterase 4B (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4C-2-E Phosphodiesterase 4C (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE4D-2-E Phosphodiesterase 4D (cluster #2 Of 2), Eukaryotic Eukaryotes 6000 0.46 Binding ≤ 10μM
PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.46 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.54 Binding ≤ 10μM
Q9XSW7-1-E Phosphodiesterase 3A (cluster #1 Of 1), Eukaryotic Eukaryotes 843 0.53 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4700 0.47 Functional ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 4700 0.47 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 122 0.60 Functional ≤ 10μM
Z50512-5-O Cavia Porcellus (cluster #5 Of 7), Other Other 4700 0.47 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 9000 0.44 Functional ≤ 10μM
Z50588-6-O Canis Familiaris (cluster #6 Of 7), Other Other 700 0.54 Functional ≤ 10μM
Z50589-1-O Felis Catus (cluster #1 Of 2), Other Other 7700 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_RAT Q62865 Phosphodiesterase 3A, Rat 740 0.54 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 150 0.60 Binding ≤ 1μM
Q9XSW7_PIG Q9XSW7 Phosphodiesterase 3A, Pig 843 0.53 Binding ≤ 1μM
PDE3B_RAT Q63085 Phosphodiesterase 3B, Rat 740 0.54 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 150 0.60 Binding ≤ 1μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 1000 0.53 Binding ≤ 1μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 740 0.54 Binding ≤ 1μM
PDE1A_BOVIN P14100 Phosphodiesterase 1A, Bovin 5500 0.46 Binding ≤ 10μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 1100 0.52 Binding ≤ 10μM
Q9XSW7_PIG Q9XSW7 Phosphodiesterase 3A, Pig 843 0.53 Binding ≤ 10μM
PDE3A_RAT Q62865 Phosphodiesterase 3A, Rat 740 0.54 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 1100 0.52 Binding ≤ 10μM
PDE3B_RAT Q63085 Phosphodiesterase 3B, Rat 740 0.54 Binding ≤ 10μM
E1BN64_BOVIN E1BN64 Phosphodiesterase 3B, Bovin 1000 0.53 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 10000 0.44 Binding ≤ 10μM
O77823_PIG O77823 Phosphodiesterase 4A, Pig 10000 0.44 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 10000 0.44 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 10000 0.44 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 10000 0.44 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 740 0.54 Binding ≤ 10μM
PDE5A_BOVIN Q28156 Phosphodiesterase 5A, Bovin 5000 0.46 Binding ≤ 10μM
Z102306 Z102306 Aorta 122 0.60 Functional ≤ 10μM
Z102213 Z102213 Blood 4700 0.47 Functional ≤ 10μM
Z50588 Z50588 Canis Familiaris 1600 0.51 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 4700 0.47 Functional ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 4700 0.47 Functional ≤ 10μM
Z50589 Z50589 Felis Catus 6500 0.45 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 100 0.61 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) 0.94 4.19 -16.01 1 4 0 70 211.224 1 ↓
Hi High (pH 8-9.5) 1.40 2.16 -43.19 0 4 -1 73 210.216 1 ↓

Analogs

8660419
8660419
8681718
8681718

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Popular Name: Mifepristone Mifepristone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 1.1 0.39 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1.1 0.39 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.3 0.42 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) 5.60 12.13 -10.13 1 3 0 41 429.604 2 ↓
Ref Reference (pH 7) 6.34 10.15 -7.73 2 3 0 44 429.604 2 ↓
Lo Low (pH 4.5-6) 6.34 10.92 -70.79 3 3 0 45 430.612 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Methimazole Methimazole

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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) -0.02 3.82 -17.6 1 2 0 21 114.173 0 ↓

Analogs

4095695
4095695
33821427
33821427
44699231
44699231

Draw Identity 99% 90% 80% 70%

Popular Name: N,n'-diacetylchitobiose N,n'-diacetylchitobiose

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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) -4.89 -13.91 -26.41 8 13 0 207 424.403 6 ↓
Ref Reference (pH 7) -4.34 -21.5 -23.79 8 13 0 214 424.403 6 ↓

Analogs

5935212
5935212
6118330
6118330

Draw Identity 99% 90% 80% 70%

Popular Name: 9-Aminophenanthrene 9-Aminophenanthrene

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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) 3.71 -0.37 -6.26 2 1 0 26 193.249 0 ↓

Analogs

39119022
39119022

Draw Identity 99% 90% 80% 70%

Popular Name: 1-Aminonaphthalene 1-Aminonaphthalene

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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) 2.58 4.72 -4.41 2 1 0 26 143.189 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3',4',7-Trihydroxyisoflavone 3',4',7-Trihydroxyisoflavone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 38 0.52 Binding ≤ 10μM
TYRO-1-E Tyrosinase (cluster #1 Of 2), Eukaryotic Eukaryotes 5230 0.37 Binding ≤ 10μM
Z50420-1-O Trypanosoma Brucei Brucei (cluster #1 Of 7), Other Other 7100 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 38 0.52 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 38 0.52 Binding ≤ 10μM
TYRO_MOUSE P11344 Tyrosinase, Mouse 5230 0.37 Binding ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 7100 0.36 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) 2.07 -3.11 -13.08 3 5 0 90 270.24 1 ↓

Analogs

4098919
4098919
4098920
4098920
4475321
4475321
11682059
11682059
16969582
16969582

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Popular Name: PODOPHYLLOTOXIN PODOPHYLLOTOXIN

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
O46399-1-E Beta Tubulin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
Q862F3-2-E Tubulin Alpha Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q862L2-2-E Tubulin Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
Q9MZB0-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.26 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.27 Binding ≤ 10μM
TBB-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1560 0.27 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.26 Binding ≤ 10μM
TBB3-1-E Tubulin Beta-3 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
TBB4A-1-E Tubulin Beta-4 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB4B-1-E Tubulin Beta-2 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBB8-1-E Tubulin Beta-8 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.25 Binding ≤ 10μM
TBG1-1-E Tubulin Gamma-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2180 0.26 Binding ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 460 0.30 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 590 0.29 Functional ≤ 10μM
Z100695-1-O WRL68 (Embryonic Hepatoma Cells) (cluster #1 Of 1), Other Other 4800 0.25 Functional ≤ 10μM
Z101973-1-O Paracentrotus Lividus (cluster #1 Of 1), Other Other 500 0.29 Functional ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 10000 0.23 Functional ≤ 10μM
Z50426-3-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #3 Of 9), Other Other 12 0.37 Functional ≤ 10μM
Z50602-2-O Human Herpesvirus 1 (cluster #2 Of 5), Other Other 50 0.34 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 3 0.40 Functional ≤ 10μM
Z50651-2-O Vesicular Stomatitis Virus (cluster #2 Of 2), Other Other 100 0.33 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3 0.40 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 500 0.29 Functional ≤ 10μM
Z80110-1-O CV-1 (Kidney Cells) (cluster #1 Of 2), Other Other 29 0.35 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 23 0.36 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 52 0.34 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 2750 0.26 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 8100 0.24 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 50 0.34 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 30 0.35 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8500 0.24 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 14 0.37 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 460 0.30 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 50 0.34 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 13 0.37 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 18 0.36 Functional ≤ 10μM
Z80427-1-O RKO (Colon Carcinoma) (cluster #1 Of 1), Other Other 29 0.35 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7630 0.24 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 9 0.38 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 13 0.37 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 7 0.38 Functional ≤ 10μM
Z80866-1-O GLC4 Cell Line (cluster #1 Of 1), Other Other 60 0.34 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 7 0.38 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 17 0.36 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 500 0.29 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 8 0.38 Functional ≤ 10μM
Z81135-1-O L6 (Skeletal Muscle Myoblast Cells) (cluster #1 Of 4), Other Other 150 0.32 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 16 0.36 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 69 0.33 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 8 0.38 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 1000 0.28 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 1), Other Other 150 0.32 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 34 0.35 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 23 0.36 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 5 0.39 ADME/T ≤ 10μM
Z81135-3-O L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other Other 9 0.38 ADME/T ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 1), Other Other 31 0.35 ADME/T ≤ 10μM
VE2-1-V Human Papillomavirus Regulatory Protein E2 (cluster #1 Of 1), Viral Viruses 1050 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 1μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 460 0.30 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 1μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 1μM
O46399_SHEEP O46399 Beta Tubulin, Sheep 3000 0.26 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 14 0.37 Binding ≤ 10μM
VE2_HPV1A P03118 Regulatory Protein E2, Hpv1a 1050 0.28 Binding ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1560 0.27 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 460 0.30 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 1700 0.27 Binding ≤ 10μM
Q9MZB0_SHEEP Q9MZB0 Tubulin Alpha-1 Chain, Sheep 3000 0.26 Binding ≤ 10μM
TBA1A_HUMAN Q71U36 Tubulin Alpha-3 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1700 0.27 Binding ≤ 10μM
TBB_PIG P02554 Tubulin Beta Chain, Pig 1560 0.27 Binding ≤ 10μM
TBB2B_RAT Q3KRE8 Tubulin Beta Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB3_RAT Q4QRB4 Tubulin Beta-3 Chain, Rat 2180 0.26 Binding ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.28 Binding ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 2180 0.26 Binding ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.28 Binding ≤ 10μM
TBG1_RAT P83888 Tubulin Gamma-1 Chain, Rat 2180 0.26 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 3 0.40 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 12 0.37 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 9.1 0.38 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 500 0.29 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 7.2 0.38 Functional ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 29 0.35 Functional ≤ 10μM
Z80121 Z80121 DMS-79 (Small Cell Lung Carcinoma Cells) 23 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 2970 0.26 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 7.2 0.38 Functional ≤ 10μM
Z80866 Z80866 GLC4 Cell Line 150 0.32 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1000 0.28 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 17 0.36 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 100 0.33 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 24 0.36 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2750 0.26 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 8100 0.24 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 11 0.37 Functional ≤ 10μM
Z50602 Z50602 Human Herpesvirus 1 50 0.34 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 2.9 0.40 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 16.4 0.36 Functional ≤ 10μM
Z80819 Z80819 J774.2 11.3 0.37 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 30 0.35 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.5 0.43 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 12 0.37 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 15 0.37 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 26 0.35 Functional ≤ 10μM
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 14 0.37 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 460 0.30 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 12 0.37 Functional ≤ 10μM
Z101973 Z101973 Paracentrotus Lividus 20 0.36 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 10 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 12 0.37 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 18 0.36 Functional ≤ 10μM
Z80427 Z80427 RKO (Colon Carcinoma) 29 0.35 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 350 0.30 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1200 0.28 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 350 0.30 Functional ≤ 10μM
Z50651 Z50651 Vesicular Stomatitis Virus 100 0.33 Functional ≤ 10μM
Z100695 Z100695 WRL68 (Embryonic Hepatoma Cells) 4800 0.25 Functional ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 150 0.32 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3 0.40 ADME/T ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 10 0.37 ADME/T ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 31 0.35 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 12.5 0.37 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 16 0.36 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) 1.32 4.95 -16.81 1 8 0 93 414.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,4R)-1-hydroxylimonen-2-one (1S,4R)-1-hydroxylimonen-2-one

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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) 1.52 2.92 -3.93 1 2 0 37 168.236 1 ↓

Analogs

4097366
4097366
5158346
5158346
5158403
5158403

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methyl-5-(prop-1-en-2-yl)cyclohexanol 2-Methyl-5-(prop-1-en-2-yl)cyclo…

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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) 2.65 -0.21 -1.95 1 1 0 20 154.253 1 ↓

Analogs

4097366
4097366
5158346
5158346
5158403
5158403

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methyl-5-(prop-1-en-2-yl)cyclohexanol 2-Methyl-5-(prop-1-en-2-yl)cyclo…

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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) 2.65 -0.13 -2.22 1 1 0 20 154.253 1 ↓

Analogs

3831417
3831417

Draw Identity 99% 90% 80% 70%

Popular Name: Retinol Retinol

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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) 5.92 9.81 -3.68 1 1 0 20 286.459 5 ↓

Analogs

12496764
12496764
12496767
12496767
12496774
12496774
22061499
22061499
33955641
33955641

Draw Identity 99% 90% 80% 70%

Popular Name: Retinol Retinol

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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) 5.92 9.03 -3.09 1 1 0 20 286.459 5 ↓

Analogs

12484934
12484934
12496764
12496764
12496767
12496767
12496774
12496774
22061499
22061499

Draw Identity 99% 90% 80% 70%

Popular Name: Retinol Retinol

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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) 5.92 1.57 -3.3 1 1 0 20 286.459 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Retinol Retinol

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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) 5.92 9.07 -2.89 1 1 0 20 286.459 5 ↓

Analogs

38220408
38220408

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dihydroxybenzaldehyde 2,3-Dihydroxybenzaldehyde

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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) 0.96 0.5 -11.29 2 3 0 58 138.122 1 ↓

Analogs

3800039
3800039

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Popular Name: Allopregnanolone Allopregnanolone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-4-E GABA Receptor Alpha-2 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRA3-4-E GABA Receptor Alpha-3 Subunit (cluster #4 Of 8), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRA4-4-E GABA Receptor Alpha-4 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRA5-2-E GABA Receptor Alpha-5 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRA6-3-E GABA Receptor Alpha-6 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRB1-2-E GABA Receptor Beta-1 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRB3-4-E GABA Receptor Beta-3 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRD-3-E GABA Receptor Delta Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRE-3-E GABA Receptor Epsilon Subunit (cluster #3 Of 5), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRG3-3-E GABA Receptor Gamma-3 Subunit (cluster #3 Of 7), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRP-3-E GABA Receptor Pi Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
Q91ZM7-2-E GABA Receptor Theta Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 74 0.43 Binding ≤ 10μM
GBRA1-2-E GABA Receptor Alpha-1 Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 160 0.41 Functional ≤ 10μM
GBRB2-2-E GABA Receptor Beta-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 160 0.41 Functional ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 160 0.41 Functional ≤ 10μM
Z104301-2-O GABA-A Receptor; Anion Channel (cluster #2 Of 8), Other Other 91 0.43 Binding ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.30 Functional ≤ 10μM
Z50573-2-O Xenopus Laevis (cluster #2 Of 2), Other Other 5500 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 74 0.43 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 74 0.43 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 74 0.43 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 51 0.44 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 74 0.43 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 74 0.43 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 74 0.43 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 2610 0.34 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 160 0.41 Functional ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 160 0.41 Functional ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 160 0.41 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.30 Functional ≤ 10μM
Z50573 Z50573 Xenopus Laevis 420 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) 4.18 8.25 -5.76 1 2 0 37 318.501 1 ↓

Analogs

3651042
3651042

Draw Identity 99% 90% 80% 70%

Popular Name: 5-Hydroxyindoleacetaldehyde 5-Hydroxyindoleacetaldehyde

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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) 1.58 -1.28 -8.63 2 3 0 53 175.187 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-nitroso-n-methylurea N-nitroso-n-methylurea

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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) -0.58 -2.38 -4.89 2 5 0 76 103.081 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazole Imidazole

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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) -0.07 2.14 -6.64 1 2 0 29 68.079 0 ↓
Mid Mid (pH 6-8) -0.07 2.68 -31.31 2 2 1 30 69.087 0 ↓
Mid Mid (pH 6-8) -0.07 3.75 -4.16 2 2 0 30 69.087 0 ↓

Analogs

4098408
4098408
5719078
5719078
32214675
32214675
32214677
32214677
39277659
39277659

Draw Identity 99% 90% 80% 70%

Popular Name: thujone thujone

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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) 2.16 1.94 -3.56 0 1 0 17 152.237 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Pinene beta-Pinene

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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) 3.33 2.23 -0.43 0 0 0 0 136.238 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Pinene beta-Pinene

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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) 3.33 2.24 -0.43 0 0 0 0 136.238 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3,5-Trichlorobenzene 1,3,5-Trichlorobenzene

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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) 3.90 6.02 -0.75 0 0 0 0 181.449 0 ↓

Analogs

1577245
1577245

Draw Identity 99% 90% 80% 70%

Popular Name: Hexaethylene glycol Hexaethylene glycol

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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) -1.97 -2.68 -13.57 2 7 0 87 282.333 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PD173955 PD173955

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
ALK-1-E ALK Tyrosine Kinase Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.27 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1250 0.28 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
NPM-1-E Nucleophosmin (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.27 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1660 0.28 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 1660 0.28 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 25 0.37 Binding ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 2000 0.28 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 2520 0.27 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 810 0.29 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 980 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 2 0.42 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.2 0.47 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 5 0.40 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 24.5 0.37 Binding ≤ 1μM
ALK_HUMAN Q9UM73 ALK Tyrosine Kinase Receptor, Human 2500 0.27 Binding ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 2 0.42 Binding ≤ 10μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 1250 0.28 Binding ≤ 10μM
NPM_HUMAN P06748 Nucleophosmin, Human 2500 0.27 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 1660 0.28 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 1660 0.28 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 0.2 0.47 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 5 0.40 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 24.5 0.37 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 1800 0.28 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 1131 0.29 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1210 0.29 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 1130 0.29 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) 5.71 14.64 -13.18 1 5 0 60 443.359 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Gefitinib Gefitinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCG2-1-E ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1260 0.27 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 1200 0.27 Binding ≤ 10μM
CTRO-1-E Citron Rho-interacting Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.27 Binding ≤ 10μM
DAPK3-1-E Death-associated Protein Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5700 0.24 Binding ≤ 10μM
DMPK-1-E Myotonin-protein Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 6900 0.23 Binding ≤ 10μM
EGFR-3-E Epidermal Growth Factor Receptor ErbB1 (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.32 Binding ≤ 10μM
EPHA1-1-E Ephrin Type-A Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.24 Binding ≤ 10μM
EPHA6-1-E Ephrin Type-A Receptor 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.28 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 1800 0.26 Binding ≤ 10μM
EPHB1-1-E Ephrin Type-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 7300 0.23 Binding ≤ 10μM
EPHB4-1-E Ephrin Type-B Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.27 Binding ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 3500 0.25 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.25 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.26 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
HCK-1-E Tyrosine-protein Kinase HCK (cluster #1 Of 1), Eukaryotic Eukaryotes 4400 0.24 Binding ≤ 10μM
IRAK3-1-E Interleukin-1 Receptor-associated Kinase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.26 Binding ≤ 10μM
KC1E-1-E Casein Kinase I Epsilon (cluster #1 Of 2), Eukaryotic Eukaryotes 430 0.29 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.24 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 630 0.28 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 990 0.27 Binding ≤ 10μM
MK04-1-E Mitogen-activated Protein Kinase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 3100 0.25 Binding ≤ 10μM
MK06-1-E Mitogen-activated Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.26 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3200 0.25 Binding ≤ 10μM
MKNK1-1-E MAP Kinase-interacting Serine/threonine-protein Kinase MNK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 290 0.30 Binding ≤ 10μM
MKNK2-1-E MAP Kinase Signal-integrating Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.29 Binding ≤ 10μM
MYLK2-1-E Myosin Light Chain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.26 Binding ≤ 10μM
PHKG1-1-E Phosphorylase Kinase Gamma Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
PHKG2-1-E Phosphorylase Kinase Gamma Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6400 0.23 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5800 0.24 Binding ≤ 10μM
RET-1-E Tyrosine-protein Kinase Receptor RET (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.26 Binding ≤ 10μM
RIPK2-1-E Serine/threonine-protein Kinase RIPK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.28 Binding ≤ 10μM
SIK2-1-E Serine/threonine-protein Kinase SIK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.26 Binding ≤ 10μM
SLK-1-E Serine/threonine-protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 920 0.27 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.24 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 2900 0.25 Binding ≤ 10μM
ST17B-1-E Serine/threonine-protein Kinase 17B (cluster #1 Of 1), Eukaryotic Eukaryotes 6500 0.23 Binding ≤ 10μM
STK10-1-E Serine/threonine-protein Kinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 870 0.27 Binding ≤ 10μM
TBA1A-2-E Tubulin Alpha-3 Chain (cluster #2 Of 3), Eukaryotic Eukaryotes 410 0.29 Binding ≤ 10μM
TXK-1-E Tyrosine-protein Kinase TXK (cluster #1 Of 1), Eukaryotic Eukaryotes 6000 0.24 Binding ≤ 10μM
ULK3-1-E Serine/threonine-protein Kinase ULK3 (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.26 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.32 Functional ≤ 10μM
ERBB2-2-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #2 Of 3), Eukaryotic Eukaryotes 599 0.28 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 9800 0.23 Functional ≤ 10μM
Z80186-9-O K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other Other 9360 0.23 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.32 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1000 0.27 Functional ≤ 10μM
Z80262-1-O NCI-H1975 (Bronchoalveolar Carcinoma Cells) (cluster #1 Of 1), Other Other 8260 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 7400 0.23 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 7000 0.23 Functional ≤ 10μM
Z80961-1-O HN5 (Squamous Cell Carcinoma) (cluster #1 Of 1), Other Other 10 0.36 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 80 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 430 0.29 Binding ≤ 1μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 590 0.28 Binding ≤ 1μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.27 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.4 0.42 Binding ≤ 1μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 360 0.29 Binding ≤ 1μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 290 0.30 Binding ≤ 1μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 240 0.30 Binding ≤ 1μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 470 0.29 Binding ≤ 1μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 920 0.27 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 13 0.36 Binding ≤ 1μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 530 0.28 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 410 0.29 Binding ≤ 1μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 110 0.31 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 630 0.28 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 990 0.27 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.27 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 1100 0.27 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 1400 0.26 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 2300 0.25 Binding ≤ 10μM
KC1E_HUMAN P49674 Casein Kinase I Epsilon, Human 2000 0.26 Binding ≤ 10μM
CTRO_HUMAN O14578 Citron Rho-interacting Kinase, Human 1300 0.27 Binding ≤ 10μM
DAPK3_HUMAN O43293 Death-associated Protein Kinase 3, Human 5700 0.24 Binding ≤ 10μM
EPHA1_HUMAN P21709 Ephrin Type-A Receptor 1, Human 4000 0.24 Binding ≤ 10μM
EPHA6_HUMAN Q9UF33 Ephrin Type-A Receptor 6, Human 1400 0.26 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 1800 0.26 Binding ≤ 10μM
EPHB1_HUMAN P54762 Ephrin Type-B Receptor 1, Human 7300 0.23 Binding ≤ 10μM
EPHB4_HUMAN P54760 Ephrin Type-B Receptor 4, Human 1000 0.27 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 0.4 0.42 Binding ≤ 10μM
IRAK3_HUMAN Q9Y616 Interleukin-1 Receptor-associated Kinase 3, Human 1500 0.26 Binding ≤ 10μM
MKNK2_HUMAN Q9HBH9 MAP Kinase Signal-integrating Kinase 2, Human 1200 0.27 Binding ≤ 10μM
MKNK1_HUMAN Q9BUB5 MAP Kinase-interacting Serine/threonine-protein Kinase MNK1, Human 290 0.30 Binding ≤ 10μM
MK04_HUMAN P31152 Mitogen-activated Protein Kinase 4, Human 3100 0.25 Binding ≤ 10μM
MK06_HUMAN Q16659 Mitogen-activated Protein Kinase 6, Human 1600 0.26 Binding ≤ 10μM
MYLK2_HUMAN Q9H1R3 Myosin Light Chain Kinase 2, Human 1900 0.26 Binding ≤ 10μM
DMPK_HUMAN Q09013 Myotonin-protein Kinase, Human 6900 0.23 Binding ≤ 10μM
PHKG1_HUMAN Q16816 Phosphorylase Kinase Gamma Subunit 1, Human 3700 0.25 Binding ≤ 10μM
PHKG2_HUMAN P15735 Phosphorylase Kinase Gamma Subunit 2, Human 6400 0.23 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 1100 0.27 Binding ≤ 10μM
STK10_HUMAN O94804 Serine/threonine-protein Kinase 10, Human 470 0.29 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2000 0.26 Binding ≤ 10μM
ST17B_HUMAN O94768 Serine/threonine-protein Kinase 17B, Human 3800 0.24 Binding ≤ 10μM
SLK_HUMAN Q9H2G2 Serine/threonine-protein Kinase 2, Human 1100 0.27 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 13 0.36 Binding ≤ 10μM
PIM3_HUMAN Q86V86 Serine/threonine-protein Kinase PIM3, Human 5800 0.24 Binding ≤ 10μM
RIPK2_HUMAN O43353 Serine/threonine-protein Kinase RIPK2, Human 530 0.28 Binding ≤ 10μM
SIK2_HUMAN Q9H0K1 Serine/threonine-protein Kinase SIK2, Human 2100 0.26 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 4300 0.24 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 410 0.29 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 1200 0.27 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 1200 0.27 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 2000 0.26 Binding ≤ 10μM
HCK_HUMAN P08631 Tyrosine-protein Kinase HCK, Human 110 0.31 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 1100 0.27 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 990 0.27 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 1000 0.27 Binding ≤ 10μM
RET_HUMAN P07949 Tyrosine-protein Kinase Receptor RET, Human 1700 0.26 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 1100 0.27 Binding ≤ 10μM
TXK_HUMAN P42681 Tyrosine-protein Kinase TXK, Human 6000 0.24 Binding ≤ 10μM
ULK3_MOUSE Q3U3Q1 ULK3 Kinase, Mouse 1400 0.26 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 1900 0.26 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7000 0.23 Functional ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 14.4 0.35 Functional ≤ 10μM
Z80961 Z80961 HN5 (Squamous Cell Carcinoma) 10 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 9800 0.23 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9360 0.23 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 54 0.33 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 380 0.29 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z80262 Z80262 NCI-H1975 (Bronchoalveolar Carcinoma Cells) 8260 0.23 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 7400 0.23 Functional ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 1604 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
Ref Reference (pH 7) 4.19 8.75 -11.24 1 7 0 69 446.91 8 ↓
Mid Mid (pH 6-8) 3.93 9.92 -78.3 3 7 2 75 448.926 7 ↓

Analogs

8214397
8214397

Draw Identity 99% 90% 80% 70%

Popular Name: Halothane Halothane

Find On: PubMed — Wikipedia — Google

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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) 2.56 3.87 -1.64 0 0 0 0 197.381 1 ↓

Analogs

34478674
34478674

Draw Identity 99% 90% 80% 70%

Popular Name: 4-Ethylphenol 4-Ethylphenol

Find On: PubMed — Wikipedia — Google

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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) 2.37 3.08 -3.47 1 1 0 20 122.167 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DIAZEPAM DIAZEPAM

Find On: PubMed — Wikipedia — Google

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A2AMW3-2-E GABA Receptor Epsilon Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
FABPL-2-E Fatty Acid-binding Protein, Liver (cluster #2 Of 4), Eukaryotic Eukaryotes 531 0.44 Binding ≤ 10μM
GBRA1-1-E GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 5600 0.37 Binding ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRA3-1-E GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRA5-6-E GABA Receptor Alpha-5 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRA6-2-E GABA Receptor Alpha-6 Subunit (cluster #2 Of 8), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRB2-1-E GABA Receptor Beta-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 98 0.49 Binding ≤ 10μM
GBRB3-1-E GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRD-1-E GABA Receptor Delta Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRE-1-E GABA Receptor Epsilon Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRG2-1-E GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRG3-2-E GABA Receptor Gamma-3 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
GBRP-1-E GABA Receptor Pi Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.55 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
GBRT-2-E GABA Receptor Theta Subunit (cluster #2 Of 5), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 574 0.44 Binding ≤ 10μM
GBRA1-4-E GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 2 0.61 Functional ≤ 10μM
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.61 Functional ≤ 10μM
GBRG1-2-E GABA Receptor Gamma-1 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 5 0.58 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 5 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.55 Binding ≤ 1μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 531 0.44 Binding ≤ 1μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 15 0.55 Binding ≤ 1μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 13.9 0.55 Binding ≤ 1μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 23 0.53 Binding ≤ 1μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 2.1 0.61 Binding ≤ 1μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 10 0.56 Binding ≤ 1μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 10 0.56 Binding ≤ 1μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 10 0.56 Binding ≤ 1μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 11 0.56 Binding ≤ 1μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 10 0.56 Binding ≤ 1μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 10 0.56 Binding ≤ 1μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 12 0.55 Binding ≤ 1μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 4.9 0.58 Binding ≤ 1μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 10 0.56 Binding ≤ 1μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 12 0.55 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4.9 0.58 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 10.5 0.56 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 213 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 12 0.55 Binding ≤ 10μM
FABPL_RAT P02692 Fatty Acid-binding Protein, Liver, Rat 531 0.44 Binding ≤ 10μM
GBRA1_HUMAN P14867 GABA Receptor Alpha-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA1_BOVIN P08219 GABA Receptor Alpha-1 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA2_BOVIN P10063 GABA Receptor Alpha-2 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA2_MOUSE P26048 GABA Receptor Alpha-2 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA2_HUMAN P47869 GABA Receptor Alpha-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 15 0.55 Binding ≤ 10μM
GBRA3_BOVIN P10064 GABA Receptor Alpha-3 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 13.9 0.55 Binding ≤ 10μM
GBRA3_MOUSE P26049 GABA Receptor Alpha-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA3_HUMAN P34903 GABA Receptor Alpha-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA4_BOVIN P20237 GABA Receptor Alpha-4 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 23 0.53 Binding ≤ 10μM
GBRA4_HUMAN P48169 GABA Receptor Alpha-4 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA4_MOUSE Q9D6F4 GABA Receptor Alpha-4 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRA5_MOUSE Q8BHJ7 GABA Receptor Alpha-5 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA5_HUMAN P31644 GABA Receptor Alpha-5 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA6_HUMAN Q16445 GABA Receptor Alpha-6 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRA6_MOUSE P16305 GABA Receptor Alpha-6 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 2.1 0.61 Binding ≤ 10μM
GBRB1_BOVIN P08220 GABA Receptor Beta-1 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRB1_MOUSE P50571 GABA Receptor Beta-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRB1_HUMAN P18505 GABA Receptor Beta-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRB2_HUMAN P47870 GABA Receptor Beta-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRB3_HUMAN P28472 GABA Receptor Beta-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRB3_MOUSE P63080 GABA Receptor Beta-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRD_HUMAN O14764 GABA Receptor Delta Subunit, Human 10 0.56 Binding ≤ 10μM
GBRD_MOUSE P22933 GABA Receptor Delta Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRE_HUMAN P78334 GABA Receptor Epsilon Subunit, Human 10 0.56 Binding ≤ 10μM
A2AMW3_MOUSE A2AMW3 GABA Receptor Epsilon Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRG1_HUMAN Q8N1C3 GABA Receptor Gamma-1 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG1_MOUSE Q9R0Y8 GABA Receptor Gamma-1 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRG2_HUMAN P18507 GABA Receptor Gamma-2 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG2_MOUSE P22723 GABA Receptor Gamma-2 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRG2_BOVIN P22300 GABA Receptor Gamma-2 Subunit, Bovin 10 0.56 Binding ≤ 10μM
GBRG3_RAT P28473 GABA Receptor Gamma-3 Subunit, Rat 11 0.56 Binding ≤ 10μM
GBRG3_HUMAN Q99928 GABA Receptor Gamma-3 Subunit, Human 10 0.56 Binding ≤ 10μM
GBRG3_MOUSE P27681 GABA Receptor Gamma-3 Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRP_MOUSE Q8QZW7 GABA Receptor Pi Subunit, Mouse 12 0.55 Binding ≤ 10μM
GBRP_HUMAN O00591 GABA Receptor Pi Subunit, Human 10 0.56 Binding ≤ 10μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 4.9 0.58 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 4.9 0.58 Binding ≤ 10μM
GBRT_HUMAN Q9UN88 GABA Receptor Theta Subunit, Human 10 0.56 Binding ≤ 10μM
GBRT_MOUSE Q9JLF1 GABA Receptor Theta Subunit, Mouse 12 0.55 Binding ≤ 10μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 10.5 0.56 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 213 0.47 Binding ≤ 10μM
GBRA1_RAT P62813 GABA Receptor Alpha-1 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 1.8 0.61 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 5 0.58 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) 2.74 6.91 -8.26 0 3 0 33 284.746 1 ↓
Lo Low (pH 4.5-6) 2.74 7.78 -30.37 1 3 1 34 285.754 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Bromoprop-2-en-1-ol 2-Bromoprop-2-en-1-ol

Find On: PubMed — Wikipedia — Google

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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) 0.79 -1.86 -4.06 1 1 0 20 136.976 1 ↓

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