UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

6645436
6645436
34544038
34544038
31256
31256

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 701 0.57 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 701 0.57 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 701 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 701 0.57 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 701 0.57 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 701 0.57 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 701 0.57 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 701 0.57 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 701 0.57 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 4.33 -12.32 2 3 0 45 202.257 3

Analogs

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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) 0.95 4.22 -5.89 0 3 0 30 179.219 3

Analogs

7998874
7998874

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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) 1.55 -0.85 -17.84 3 7 0 104 401.573 13

Analogs

7998874
7998874

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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) 1.55 -0.85 -17.89 3 7 0 104 401.573 13

Analogs

7998874
7998874

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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) 1.55 -1.68 -17.54 3 7 0 104 401.573 13

Analogs

7998874
7998874

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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) 1.55 -1.7 -19.4 3 7 0 104 401.573 13

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-5-E Acetylcholinesterase (cluster #5 Of 12), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CHLE-2-E Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic Eukaryotes 7000 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.12 0.39 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.7 0.36 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 0.12 0.39 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 0.7 0.36 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 7000 0.20 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) -3.42 12.95 -78.82 2 6 2 58 537.576 15
Hi High (pH 8-9.5) -3.23 11.67 -65.3 1 6 1 65 536.568 15

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 2000 0.36 Binding ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3380 0.35 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7000 0.33 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 10000 0.32 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 3500 0.35 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 3500 0.35 Functional ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 5584 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 100 0.45 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 100 0.45 Binding ≤ 10μM
JAK1_HUMAN P23458 Tyrosine-protein Kinase JAK1, Human 3380 0.35 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 3500 0.35 Functional ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 5584 0.33 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 3500 0.35 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 3500 0.35 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 1.92 3.02 -11.13 3 5 0 93 294.31 4

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 120 0.48 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 1800 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 9100 0.35 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 9100 0.35 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 6000 0.37 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 4800 0.37 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 6000 0.37 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 1930 0.40 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 6000 0.37 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 4800 0.37 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 6000 0.37 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4800 0.37 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 120 0.48 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 1800 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) 2.49 3.81 -14.22 2 5 0 60 278.352 7

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4A-1-E Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.37 Binding ≤ 10μM
PDE4B-1-E Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4C-1-E Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
PDE4D-1-E Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic Eukaryotes 9100 0.35 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 120 0.48 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 1800 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 9100 0.35 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 9100 0.35 Binding ≤ 10μM
PDE4A_RAT P54748 Phosphodiesterase 4A, Rat 6000 0.37 Binding ≤ 10μM
PDE4A_HUMAN P27815 Phosphodiesterase 4A, Human 4800 0.37 Binding ≤ 10μM
PDE4B_RAT P14646 Phosphodiesterase 4B, Rat 6000 0.37 Binding ≤ 10μM
PDE4B_HUMAN Q07343 Phosphodiesterase 4B, Human 1930 0.40 Binding ≤ 10μM
PDE4C_RAT P14644 Phosphodiesterase 4C, Rat 6000 0.37 Binding ≤ 10μM
PDE4C_HUMAN Q08493 Phosphodiesterase 4C, Human 4800 0.37 Binding ≤ 10μM
PDE4D_RAT P14270 Phosphodiesterase 4D, Rat 6000 0.37 Binding ≤ 10μM
PDE4D_HUMAN Q08499 Phosphodiesterase 4D, Human 4800 0.37 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 120 0.48 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 1800 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) 2.49 3.82 -14.52 2 5 0 60 278.352 7

Analogs

2557944
2557944
1649496
1649496

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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) 5.75 8.16 -8.75 1 3 0 46 339.888 8

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE1A-1-E Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
PDE1B-1-E Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
PDE1C-1-E Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 9500 0.29 Binding ≤ 10μM
PDE5A-2-E Phosphodiesterase 5A (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.31 Binding ≤ 10μM
Q864F1-1-E Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 500 0.37 Binding ≤ 1μM
PDE1A_HUMAN P54750 Phosphodiesterase 1A, Human 9500 0.29 Binding ≤ 10μM
PDE1B_HUMAN Q01064 Phosphodiesterase 1B, Human 9500 0.29 Binding ≤ 10μM
PDE1C_HUMAN Q14123 Phosphodiesterase 1C, Human 9500 0.29 Binding ≤ 10μM
Q864F1_PIG Q864F1 Phosphodiesterase 5, Pig 1800 0.34 Binding ≤ 10μM
PDE5A_HUMAN O76074 Phosphodiesterase 5A, Human 5000 0.31 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) 6.18 11.6 -11.15 1 3 0 38 331.806 3

Analogs

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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) 6.40 11.19 -10.38 1 3 0 46 401.959 9

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 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) 3.34 7.17 -10.5 1 7 0 81 289.339 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.34 0.74 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.99 0.70 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.34 0.74 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.99 0.70 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.34 0.74 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.34 0.74 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.99 0.70 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.99 0.70 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.34 0.74 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.34 0.74 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Functional ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 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) 2.05 4.17 -14.22 2 4 0 54 266.728 4

Analogs

32131087
32131087
32131089
32131089
3995781
3995781
4292831
4292831

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2000 0.35 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
5HT1D-2-E Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.31 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.52 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 28 0.46 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 28 0.46 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 53 0.44 Binding ≤ 10μM
5HT5A-1-E Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.37 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.49 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 156 0.41 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
ACM2-4-E Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
ACM3-1-E Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic Eukaryotes 34 0.45 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 91 0.43 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 34 0.45 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 58 0.44 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.31 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 960 0.37 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 9 0.49 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 890 0.37 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 18 0.47 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 70 0.44 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6490 0.32 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 697 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 3900 0.33 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 8500 0.31 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 631 0.38 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 191 0.41 Functional ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 290 0.40 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 51 0.44 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 9 0.49 Binding ≤ 10μM
Z102275-1-O Hypothalamus (cluster #1 Of 1), Other Other 10 0.49 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.41 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.54 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 160 0.41 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 11 0.48 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 17 0.47 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 160 0.41 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 128 0.42 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 132 0.42 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 420 0.39 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 180 0.41 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 114.815362 0.42 Binding ≤ 1μM
DRD2_CHLAE P52702 Dopamine D2 Receptor, Chlae 254 0.40 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 113 0.42 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 140 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.37 Binding ≤ 1μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 290 0.40 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 230 0.40 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 180 0.41 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 10 0.49 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 247 0.40 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 247 0.40 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 180 0.41 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 190.546072 0.41 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 14 0.48 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.1 0.55 Binding ≤ 1μM
HRH2_RAT P25102 Histamine H2 Receptor, Rat 18 0.47 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 18 0.47 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.9 0.48 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 18 0.47 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 0.48 Binding ≤ 1μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 2.1 0.53 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.98 0.55 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 34 0.45 Binding ≤ 1μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 46 0.45 Binding ≤ 1μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 91 0.43 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 34 0.45 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 34 0.45 Binding ≤ 1μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 91 0.43 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 34 0.45 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 697 0.37 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 111 0.42 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 140 0.42 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 210 0.41 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 210 0.41 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 210 0.41 Binding ≤ 1μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 28 0.46 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 12 0.48 Binding ≤ 1μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 3 0.52 Binding ≤ 1μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 12 0.48 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 28 0.46 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.49 Binding ≤ 1μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 28 0.46 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.8 0.53 Binding ≤ 1μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 32 0.46 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 53 0.44 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 53 0.44 Binding ≤ 1μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.37 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 10 0.49 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 39.8107171 0.45 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 6.3 0.50 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 390 0.39 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 156 0.41 Binding ≤ 10μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 1.4 0.54 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 160 0.41 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 11 0.48 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 17 0.47 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 160 0.41 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 128 0.42 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 180 0.41 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 420 0.39 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 132 0.42 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 114.815362 0.42 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 113 0.42 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 140 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.37 Binding ≤ 10μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 290 0.40 Binding ≤ 10μM
DRD2_CHLAE P52702 Dopamine D2 Receptor, Chlae 254 0.40 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 180 0.41 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 230 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 10 0.49 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 247 0.40 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 247 0.40 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 180 0.41 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 190.546072 0.41 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 14 0.48 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.1 0.55 Binding ≤ 10μM
HRH2_RAT P25102 Histamine H2 Receptor, Rat 18 0.47 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 18 0.47 Binding ≤ 10μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 18 0.47 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.9 0.48 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 12 0.48 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 2.1 0.53 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 0.98 0.55 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 34 0.45 Binding ≤ 10μM
ACM2_RAT P10980 Muscarinic Acetylcholine Receptor M2, Rat 46 0.45 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 34 0.45 Binding ≤ 10μM
ACM3_RAT P08483 Muscarinic Acetylcholine Receptor M3, Rat 91 0.43 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 34 0.45 Binding ≤ 10μM
ACM4_RAT P08485 Muscarinic Acetylcholine Receptor M4, Rat 91 0.43 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 34 0.45 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 697 0.37 Binding ≤ 10μM
5HT1A_MOUSE Q64264 Serotonin 1a (5-HT1a) Receptor, Mouse 2000 0.35 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1010 0.36 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 140 0.42 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 210 0.41 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 210 0.41 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 210 0.41 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 12 0.48 Binding ≤ 10μM
5HT2A_BOVIN Q75Z89 Serotonin 2a (5-HT2a) Receptor, Bovin 3 0.52 Binding ≤ 10μM
5HT2A_MOUSE P35363 Serotonin 2a (5-HT2a) Receptor, Mouse 28 0.46 Binding ≤ 10μM
5HT2B_HUMAN P41595 Serotonin 2b (5-HT2b) Receptor, Human 12 0.48 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
5HT2B_MOUSE Q02152 Serotonin 2b (5-HT2b) Receptor, Mouse 28 0.46 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.49 Binding ≤ 10μM
5HT2C_MOUSE P34968 Serotonin 2c (5-HT2c) Receptor, Mouse 28 0.46 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.8 0.53 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 53 0.44 Binding ≤ 10μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 32 0.46 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 53 0.44 Binding ≤ 10μM
5HT5A_HUMAN P47898 Serotonin 5a (5-HT5a) Receptor, Human 1000 0.37 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 10 0.49 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 39.8107171 0.45 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 6.3 0.50 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3900 0.33 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 8500 0.31 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 390 0.39 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 191 0.41 Functional ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 631 0.38 Functional ≤ 10μM
Z102275 Z102275 Hypothalamus 10 0.49 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.33 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) 4.14 7.55 -7.08 1 4 0 35 326.831 1
Hi High (pH 8-9.5) 4.14 8.88 -23.43 2 4 1 36 327.839 1
Mid Mid (pH 6-8) 4.14 11.23 -89.99 3 4 2 38 328.847 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
CATK-1-E Cathepsin K (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 1000 0.32 Binding ≤ 1μM
CATK_HUMAN P43235 Cathepsin K, Human 0.11 0.54 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 1000 0.32 Binding ≤ 10μM
CATK_HUMAN P43235 Cathepsin K, Human 0.11 0.54 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) 5.84 8.3 -11.2 2 6 0 85 362.47 12

Analogs

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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) 1.44 3.11 -13.33 0 4 0 54 273.741 1

Analogs

4468952
4468952
33845128
33845128

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 40 0.47 Functional ≤ 10μM
TRPV2-1-E Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.42 Functional ≤ 10μM
TRPV4-1-E Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 300 0.42 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 260 0.42 Functional ≤ 10μM
Z50597-6-O Rattus Norvegicus (cluster #6 Of 12), Other Other 300 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 6 0.52 Binding ≤ 1μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 19 0.49 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3800 0.34 Binding ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 6 0.52 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1700 0.37 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 260 0.42 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 300 0.42 Functional ≤ 10μM
TRPV2_RAT Q9WUD2 Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat 30 0.48 Functional ≤ 10μM
TRPV4_RAT Q9ERZ8 Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat 30 0.48 Functional ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 20 0.49 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 30 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) 3.10 6.6 -9.89 2 4 0 59 305.418 9

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 74 0.40 Binding ≤ 10μM
TRPV1-1-E Vanilloid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 69 0.40 Functional ≤ 10μM
TRPV2-1-E Transient Receptor Potential Cation Channel Subfamily V Member 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.35 Functional ≤ 10μM
TRPV4-1-E Transient Receptor Potential Cation Channel Subfamily V Member 4 (cluster #1 Of 3), Eukaryotic Eukaryotes 650 0.35 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.30 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPV1_RAT O35433 Vanilloid Receptor, Rat 365 0.36 Binding ≤ 1μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 120 0.39 Binding ≤ 1μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 120 0.39 Binding ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 1200 0.33 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.30 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 420 0.36 Functional ≤ 10μM
TRPV2_RAT Q9WUD2 Transient Receptor Potential Cation Channel Subfamily V Member 2, Rat 590 0.35 Functional ≤ 10μM
TRPV4_RAT Q9ERZ8 Transient Receptor Potential Cation Channel Subfamily V Member 4, Rat 590 0.35 Functional ≤ 10μM
TRPV1_HUMAN Q8NER1 Vanilloid Receptor, Human 100 0.39 Functional ≤ 10μM
TRPV1_RAT O35433 Vanilloid Receptor, Rat 220 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.93 7.74 -18.05 3 4 0 56 376.909 5

Analogs

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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 -2.83 -15.15 5 5 0 98 217.14 2

Analogs

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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) -1.59 9.91 -5.64 1 3 0 48 282.387 3

Analogs

532225
532225
6777
6777

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ACM3-4-E Muscarinic Acetylcholine Receptor M3 (cluster #4 Of 5), Eukaryotic Eukaryotes 67 0.42 Binding ≤ 10μM
ACM4-1-E Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 3981 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.9 0.51 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.42 0.55 Binding ≤ 1μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.66 0.54 Binding ≤ 1μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.42 0.55 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 1.9 0.51 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.42 0.55 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 0.66 0.54 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 0.42 0.55 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.31 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) -0.19 14.24 -35.8 0 3 1 26 324.444 5

Analogs

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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) 6.15 13.51 -7.64 0 4 0 53 314.466 17

Analogs

34541434
34541434

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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) 1.20 1.39 -15.47 2 4 0 88 186.17 1
Hi High (pH 8-9.5) 1.20 2.31 -47.54 1 4 -1 91 185.162 1

Analogs

160657
160657

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 4500 0.50 Binding ≤ 10μM
ERBB2-1-E Receptor Protein-tyrosine Kinase ErbB-2 (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.48 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 7000 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 10000 0.47 Binding ≤ 10μM
ERBB2_HUMAN P04626 Receptor Protein-tyrosine Kinase ErbB-2, Human 6400 0.48 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 7000 0.48 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 -2.32 -12.35 4 5 0 107 204.185 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 1440 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM2_PIG P06199 Muscarinic Acetylcholine Receptor M2, Pig 1440 0.20 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) -3.06 5.89 -86.97 0 8 2 78 548.728 15

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA1-6-E GABA Receptor Alpha-1 Subunit (cluster #6 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRA2-5-E GABA Receptor Alpha-2 Subunit (cluster #5 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRA3-7-E GABA Receptor Alpha-3 Subunit (cluster #7 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRA4-1-E GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRA5-3-E GABA Receptor Alpha-5 Subunit (cluster #3 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRA6-8-E GABA Receptor Alpha-6 Subunit (cluster #8 Of 8), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRB1-1-E GABA Receptor Beta-1 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRB2-6-E GABA Receptor Beta-2 Subunit (cluster #6 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRB3-2-E GABA Receptor Beta-3 Subunit (cluster #2 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRD-5-E GABA Receptor Delta Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRE-5-E GABA Receptor Epsilon Subunit (cluster #5 Of 5), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRG1-1-E GABA Receptor Gamma-1 Subunit (cluster #1 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRG2-2-E GABA Receptor Gamma-2 Subunit (cluster #2 Of 7), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRP-5-E GABA Receptor Pi Subunit (cluster #5 Of 6), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRR1-1-E GABA Receptor Rho-1 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
GBRR2-1-E GABA Receptor Rho-2 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
Q91ZM7-1-E GABA Receptor Theta Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 197 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 197 0.55 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRR2_RAT P47742 GABA Receptor Rho-2 Subunit, Rat 197 0.55 Binding ≤ 1μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 197 0.55 Binding ≤ 1μM
GBRA1_MOUSE P62812 GABA Receptor Alpha-1 Subunit, Mouse 197 0.55 Binding ≤ 10μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRA3_RAT P20236 GABA Receptor Alpha-3 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRA4_RAT P28471 GABA Receptor Alpha-4 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRA5_RAT P19969 GABA Receptor Alpha-5 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRA6_RAT P30191 GABA Receptor Alpha-6 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRB1_RAT P15431 GABA Receptor Beta-1 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRB2_RAT P63138 GABA Receptor Beta-2 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRB3_RAT P63079 GABA Receptor Beta-3 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRD_RAT P18506 GABA Receptor Delta Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRE_RAT Q9ES14 GABA Receptor Epsilon Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRG1_RAT P23574 GABA Receptor Gamma-1 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRG2_RAT P18508 GABA Receptor Gamma-2 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRP_RAT O09028 GABA Receptor Pi Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRR1_RAT P50572 GABA Receptor Rho-1 Subunit, Rat 197 0.55 Binding ≤ 10μM
GBRR2_RAT P47742 GABA Receptor Rho-2 Subunit, Rat 197 0.55 Binding ≤ 10μM
Q91ZM7_RAT Q91ZM7 GABA Receptor Theta Subunit, Rat 197 0.55 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 3.27 -10.64 2 4 0 58 225.251 1
Mid Mid (pH 6-8) 2.02 3.76 -38.44 3 4 1 59 226.259 1

Analogs

13719806
13719806

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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) 1.78 0.75 -8.62 2 4 0 67 194.186 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 860 0.37 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3500 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.30 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 3500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 400 0.39 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 2500 0.34 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 3500 0.33 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 3500 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 2.48 3.88 -10.98 3 5 0 93 308.337 4

Analogs

39348609
39348609

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-5-E Muscarinic Acetylcholine Receptor M1 (cluster #5 Of 5), Eukaryotic Eukaryotes 7943 0.65 Binding ≤ 10μM
ACM2-2-E Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic Eukaryotes 955 0.77 Binding ≤ 10μM
ACM3-5-E Muscarinic Acetylcholine Receptor M3 (cluster #5 Of 5), Eukaryotic Eukaryotes 6166 0.66 Binding ≤ 10μM
ACM4-4-E Muscarinic Acetylcholine Receptor M4 (cluster #4 Of 6), Eukaryotic Eukaryotes 6310 0.66 Binding ≤ 10μM
ACM5-4-E Muscarinic Acetylcholine Receptor M5 (cluster #4 Of 4), Eukaryotic Eukaryotes 6918 0.66 Binding ≤ 10μM
Z104303-7-O Muscarinic Acetylcholine Receptor (cluster #7 Of 7), Other Other 6 1.05 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104303 Z104303 Muscarinic Acetylcholine Receptor 5.6 1.05 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 954.992586 0.77 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 5.6 1.05 Binding ≤ 10μM
ACM1_RAT P08482 Muscarinic Acetylcholine Receptor M1, Rat 1410 0.74 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 7943.28235 0.65 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 954.992586 0.77 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 6165.95002 0.66 Binding ≤ 10μM
ACM4_HUMAN P08173 Muscarinic Acetylcholine Receptor M4, Human 6309.57344 0.66 Binding ≤ 10μM
ACM5_HUMAN P08912 Muscarinic Acetylcholine Receptor M5, Human 6918.30971 0.66 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.56 7.34 -31.18 0 2 1 13 154.233 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 5340 0.32 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 44 0.45 Binding ≤ 10μM
Z50425-1-O Plasmodium Falciparum (cluster #1 Of 22), Other Other 5012 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 44 0.45 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 46.5 0.45 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 5340 0.32 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 44 0.45 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 46.5 0.45 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 3.63 8.01 -5.93 0 4 0 39 317.429 6

Analogs

597759
597759

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 39 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 3.7 0.41 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.29 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.36 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 3.7 0.41 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.29 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 4.14 7.65 -9.6 1 5 0 45 392.499 7

Analogs

597759
597759

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-3-E Alpha-1a Adrenergic Receptor (cluster #3 Of 3), Eukaryotic Eukaryotes 4 0.41 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADA2B-3-E Alpha-2b Adrenergic Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1600 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.29 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 39 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.36 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 3.7 0.41 Binding ≤ 1μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.29 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 39 0.36 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 3.7 0.41 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1600 0.28 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 1000 0.29 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 4.14 7.66 -9.68 1 5 0 45 392.499 7

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.36 Binding ≤ 10μM
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 2), Eukaryotic Eukaryotes 2500 0.33 Functional ≤ 10μM
NMDE2-1-E Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.36 Functional ≤ 10μM
NMDZ1-2-E Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 660 0.36 Functional ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 7943 0.30 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 2500 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 700 0.36 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 700 0.36 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 2500 0.33 Functional ≤ 10μM
NMDZ1_RAT P35439 Glutamate (NMDA) Receptor Subunit Zeta 1, Rat 660 0.36 Functional ≤ 10μM
NMDE2_RAT Q00960 Glutamate [NMDA] Receptor Subunit Epsilon 2, Rat 660 0.36 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 2500 0.33 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 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) 2.85 4.57 -11.8 3 5 0 93 322.364 6

Analogs

12352660
12352660

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
EGFR-2-E Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic Eukaryotes 700 0.41 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 700 0.41 Binding ≤ 1μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 1250 0.39 Binding ≤ 10μM
PGFRA_MOUSE P26618 Platelet-derived Growth Factor Receptor Alpha, Mouse 10000 0.33 Binding ≤ 10μM
PGFRB_MOUSE P05622 Platelet-derived Growth Factor Receptor Beta, Mouse 10000 0.33 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.22 2.9 -11.76 3 5 0 93 280.283 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 90 0.45 Binding ≤ 10μM
LX12L-1-E Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.50 Binding ≤ 10μM
LX15B-1-E Arachidonate 15-lipoxygenase, Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 13 0.50 Binding ≤ 1μM
LX15B_RAT Q8K4F2 Arachidonate 15-lipoxygenase, Type II, Rat 500 0.40 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 90 0.45 Binding ≤ 1μM
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 13 0.50 Binding ≤ 10μM
LX15B_RAT Q8K4F2 Arachidonate 15-lipoxygenase, Type II, Rat 500 0.40 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 90 0.45 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.98 5.48 -12.25 2 5 0 91 315.35 6

Analogs

1530947
1530947

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 370 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 370 0.47 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 500 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 370 0.47 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 500 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 2.46 -13.39 1 6 0 85 258.233 1

Analogs

1530948
1530948

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 370 0.47 Binding ≤ 10μM
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 500 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 370 0.47 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 500 0.46 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 370 0.47 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 500 0.46 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.34 2.64 -15.5 1 6 0 85 258.233 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 3.6 0.36 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 3.6 0.36 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) 8.92 17.85 -8.98 1 3 0 36 487.515 13

Analogs

39134220
39134220
39134221
39134221
39134222
39134222

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.45 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
TSPOB-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 390 0.36 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 0.31 0.53 Binding ≤ 1μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 390 0.36 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 2 0.49 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 390 0.36 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 0.31 0.53 Binding ≤ 10μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 390 0.36 Binding ≤ 10μM
TSPOA_HUMAN P30536 Translocator Protein, Human 2 0.49 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 5.46 12.38 -10.59 0 3 0 33 352.865 4

Analogs

39134220
39134220
39134221
39134221
39134222
39134222

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GBRA2-1-E GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.43 Binding ≤ 10μM
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.46 Binding ≤ 10μM
TSPOB-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
TSPOB-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 390 0.36 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 390 0.36 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 19 0.43 Binding ≤ 1μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 390 0.36 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 2 0.49 Binding ≤ 1μM
GBRA2_RAT P23576 GABA Receptor Alpha-2 Subunit, Rat 390 0.36 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 19 0.43 Binding ≤ 10μM
TSPOB_HUMAN B1AH88 Peripheral-type Benzodiazepine Receptor, Human 390 0.36 Binding ≤ 10μM
TSPOA_HUMAN P30536 Translocator Protein, Human 2 0.49 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 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) 5.46 12.38 -10.5 0 3 0 33 352.865 4

Analogs

2146111
2146111
4214170
4214170

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACM1-4-E Muscarinic Acetylcholine Receptor M1 (cluster #4 Of 5), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
ACM2-3-E Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ACM3-2-E Muscarinic Acetylcholine Receptor M3 (cluster #2 Of 5), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 1μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 1μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 Binding ≤ 1μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 1.51 0.51 Binding ≤ 10μM
ACM2_HUMAN P08172 Muscarinic Acetylcholine Receptor M2, Human 1.02 0.52 Binding ≤ 10μM
ACM3_HUMAN P20309 Muscarinic Acetylcholine Receptor M3, Human 0.83 0.53 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.47 9.34 -34.51 1 4 1 47 332.464 6

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 4200 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 6.53 -3.36 1 1 0 12 209.292 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 4200 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 4200 0.47 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 6.49 -2.76 1 1 0 12 209.292 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 950 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 950 0.34 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 950 0.34 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 950 0.34 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 950 0.34 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) 3.78 7.78 -10.84 0 5 0 38 353.447 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.13 0.77 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.13 0.77 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.13 0.77 Binding ≤ 1μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 6.5 0.64 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.13 0.77 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.13 0.77 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.13 0.77 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 1100 0.46 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Functional ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 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) 2.65 4.5 -11.69 2 4 0 54 358.179 4

Analogs

58590836
58590836

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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) 5.42 -3.21 -7.71 3 4 0 69 341.536 16

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 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) 4.12 10.38 -9.37 0 4 0 34 350.462 4

Analogs

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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) 3.13 6.89 -13.69 3 7 0 87 375.432 6
Mid Mid (pH 6-8) 3.13 7.26 -29.57 4 7 1 88 376.44 6

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page.format = targets
page.num = 1
catalog.name = tocris
filter.purchasability = purchasable

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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  WHERE c.free = 1 AND c.short_name LIKE 'tocris' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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