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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGS-7525A CGS-7525A

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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) 2.52 -0.2 -40.49 1 3 1 12 254.357 0 ↓

Analogs

897263
897263

Draw Identity 99% 90% 80% 70%

Popular Name: ium ium

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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) -0.43 9.3 -31.6 1 3 1 23 317.497 4 ↓
Mid Mid (pH 6-8) -0.43 10.45 -108.04 2 3 2 25 318.505 4 ↓

Analogs

855
855
34142936
34142936
59686917
59686917

Draw Identity 99% 90% 80% 70%

Popular Name: Mianserin hydrochloride Mianserin hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 580 0.44 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 580 0.44 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 580 0.44 Binding ≤ 10μM
5HT1E-1-E Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 580 0.44 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 70 0.50 Binding ≤ 10μM
5HT6R-1-E Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 55 0.51 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 8010 0.36 Binding ≤ 10μM
ACM5-2-E Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic Eukaryotes 1900 0.40 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 43 0.52 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 43 0.52 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 19 0.54 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 76 0.50 Binding ≤ 10μM
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.50 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 71 0.50 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.50 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1420 0.41 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2841 0.39 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.61 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 190 0.47 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 14 0.55 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 14 0.55 Binding ≤ 10μM
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 2900 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 5500 0.37 Binding ≤ 10μM
ADCY1-1-E Brain Adenylate Cyclase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.47 Functional ≤ 10μM
ADCY2-1-E Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.47 Functional ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.47 Functional ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 880 0.42 Functional ≤ 10μM
DRD2-15-E Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic Eukaryotes 828 0.43 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 99 0.49 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 5), Other Other 26 0.53 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 65 0.50 Binding ≤ 1μM
ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 65 0.50 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 28 0.53 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 20 0.54 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.70 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 43 0.52 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 43 0.52 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 20 0.54 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 4.8 0.58 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 210 0.47 Binding ≤ 1μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 17 0.54 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 210 0.47 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 19 0.54 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 210 0.47 Binding ≤ 1μM
ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 65 0.50 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.7 0.61 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.70 Binding ≤ 1μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 190 0.47 Binding ≤ 1μM
HRH2_RAT P25102 Histamine H2 Receptor, Rat 14 0.55 Binding ≤ 1μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 190 0.47 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 14 0.55 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 14 0.55 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 101 0.49 Binding ≤ 1μM
Z50597 Z50597 Rattus Norvegicus 26 0.53 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1F_HUMAN P30939 Serotonin 1f (5-HT1f) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.3 0.59 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.1 0.63 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.1 0.63 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.56 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.1 0.63 Binding ≤ 1μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 252 0.46 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 70 0.50 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 70 0.50 Binding ≤ 1μM
5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 252 0.46 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 55 0.51 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 56 0.51 Binding ≤ 1μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 100 0.49 Binding ≤ 1μM
ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 65 0.50 Binding ≤ 10μM
ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 65 0.50 Binding ≤ 10μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 28 0.53 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 20 0.54 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 43 0.52 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 43 0.52 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 20 0.54 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 4.8 0.58 Binding ≤ 10μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 17 0.54 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 19 0.54 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 65 0.50 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1420 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2197 0.40 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1524 0.41 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 2841 0.39 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 0.1 0.70 Binding ≤ 10μM
HRH1_CAVPO P31389 Histamine H1 Receptor, Guinea Pig 190 0.47 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.7 0.61 Binding ≤ 10μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 190 0.47 Binding ≤ 10μM
HRH2_RAT P25102 Histamine H2 Receptor, Rat 14 0.55 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 14 0.55 Binding ≤ 10μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 14 0.55 Binding ≤ 10μM
ACM5_RAT P08911 Muscarinic Acetylcholine Receptor M5, Rat 1900 0.40 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 101 0.49 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 26 0.53 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1E_HUMAN P28566 Serotonin 1e (5-HT1e) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1F_HUMAN P30939 Serotonin 1f (5-HT1f) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.3 0.59 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.1 0.63 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 1.1 0.63 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.1 0.63 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.56 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 70 0.50 Binding ≤ 10μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 252 0.46 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 70 0.50 Binding ≤ 10μM
5HT3B_MOUSE Q9JHJ5 Serotonin 3b (5-HT3b) Receptor, Mouse 252 0.46 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 55 0.51 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 56 0.51 Binding ≤ 10μM
5HT7R_RAT P32305 Serotonin 7 (5-HT7) Receptor, Rat 100 0.49 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 2900 0.39 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 5500 0.37 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 5500 0.37 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 5500 0.37 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 5500 0.37 Binding ≤ 10μM
ADCY2_HUMAN Q08462 Adenylate Cyclase Type II, Human 190 0.47 Functional ≤ 10μM
ADCY8_HUMAN P40145 Adenylate Cyclase Type VIII, Human 190 0.47 Functional ≤ 10μM
ADCY1_HUMAN Q08828 Brain Adenylate Cyclase 1, Human 190 0.47 Functional ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 3800 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.37 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 11.7489755 0.56 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) 3.62 10.31 -40.2 1 2 1 8 265.38 0 ↓
Hi High (pH 8-9.5) 3.20 6.56 -36.76 5 7 1 106 476.454 5 ↓

Analogs

19702119
19702119
21981250
21981250

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAH methylBLAH

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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) 2.71 -0.77 -94.73 2 3 2 21 267.376 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KC-7507 KC-7507

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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) 3.27 8.22 -37.47 1 3 1 20 316.425 1 ↓
Mid Mid (pH 6-8) 3.27 6.81 -27.22 1 3 1 20 316.425 1 ↓
Mid Mid (pH 6-8) 3.27 5.84 -4.55 0 3 0 19 315.417 1 ↓

Analogs

1846110
1846110

Draw Identity 99% 90% 80% 70%

Popular Name: Tolnapersine Tolnapersine

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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) 4.13 8.95 -45.14 2 3 1 28 323.46 2 ↓
Mid Mid (pH 6-8) 4.13 6.69 -6.62 1 3 0 27 322.452 2 ↓

Analogs

34142936
34142936
59686917
59686917
504
504

Draw Identity 99% 90% 80% 70%

Popular Name: methylBLAH methylBLAH

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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 2), Eukaryotic Eukaryotes 3 0.60 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3 0.60 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) 3.62 10.31 -40.21 1 2 1 8 265.38 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BLAHcarboxamide BLAHcarboxamide

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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 -3.59 -11.85 2 4 0 49 293.37 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[(1S)-1-phenylethyl]benzamide 5-(dimethylcarbamoylamino)-2-[4-…

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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) 4.08 12.63 -15.47 2 8 0 77 501.631 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(dimethylcarbamoylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[(1R)-1-phenylethyl]benzamide 5-(dimethylcarbamoylamino)-2-[4-…

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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) 4.08 12.63 -15.68 2 8 0 77 501.631 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[(1S)-1-phenylethyl]benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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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) 4.86 13.07 -14.8 2 7 0 74 521.061 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2R)-2-chloropropanoyl]amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[(1R)-1-phenylethyl]benzamide 5-[[(2R)-2-chloropropanoyl]amino…

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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) 4.86 13.07 -14.95 2 7 0 74 521.061 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[(1S)-1-phenylethyl]benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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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) 4.86 13.07 -15.1 2 7 0 74 521.061 8 ↓

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Popular Name: 5-[[(2S)-2-chloropropanoyl]amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[(1R)-1-phenylethyl]benzamide 5-[[(2S)-2-chloropropanoyl]amino…

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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) 4.86 13.06 -14.94 2 7 0 74 521.061 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-propionamido-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 3.19 6.67 -19.64 2 8 0 83 466.582 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-propionamido-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 3.19 6.65 -19.92 2 8 0 83 466.582 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.01 10.29 -14.01 2 8 0 83 494.636 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.01 10.26 -14.47 2 8 0 83 494.636 8 ↓

Analogs

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Popular Name: 5-benzamido-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-benzamido-2-[4-(2-methoxypheny…

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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) 4.02 -4.8 -16.78 2 8 0 83 514.626 8 ↓

Analogs

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Popular Name: 5-benzamido-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-benzamido-2-[4-(2-methoxypheny…

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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) 4.02 8.97 -19.72 2 8 0 83 514.626 8 ↓

Analogs

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Popular Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]be 5-[(4-fluorobenzoyl)amino]-2-[4-…

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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) 4.19 9.11 -19.67 2 8 0 83 532.616 8 ↓

Analogs

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Popular Name: 5-[(4-fluorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]be 5-[(4-fluorobenzoyl)amino]-2-[4-…

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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) 4.19 9.03 -19.77 2 8 0 83 532.616 8 ↓

Analogs

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Popular Name: 5-(isobutyrylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 5-(isobutyrylamino)-2-[4-(2-meth…

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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) 3.43 9.73 -14.29 2 8 0 83 480.609 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(isobutyrylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 5-(isobutyrylamino)-2-[4-(2-meth…

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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) 3.43 9.7 -14.68 2 8 0 83 480.609 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(p-toluoylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.47 12.05 -14.88 2 8 0 83 528.653 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(p-toluoylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.47 12.02 -15.33 2 8 0 83 528.653 8 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl] 5-(cyclohexanecarbonylamino)-2-[…

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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) 4.60 9.29 -18.59 2 8 0 83 520.674 8 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl] 5-(cyclohexanecarbonylamino)-2-[…

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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) 4.60 9.25 -18.34 2 8 0 83 520.674 8 ↓

Analogs

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Popular Name: 5-(cyclopropanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl 5-(cyclopropanecarbonylamino)-2-…

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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) 3.18 -5.4 -15.25 2 8 0 83 478.593 8 ↓

Analogs

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Popular Name: 5-(cyclopropanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl 5-(cyclopropanecarbonylamino)-2-…

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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) 3.18 7.49 -19.29 2 8 0 83 478.593 8 ↓

Analogs

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Popular Name: N-[4-[4-(2-methoxyphenyl)piperazino]-3-[[(2R)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]thiophene- N-[4-[4-(2-methoxyphenyl)piperaz…

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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) 3.92 -5.77 -15.71 2 8 0 83 520.655 8 ↓

Analogs

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Popular Name: N-[4-[4-(2-methoxyphenyl)piperazino]-3-[[(2S)-tetrahydrofuran-2-yl]methylcarbamoyl]phenyl]thiophene- N-[4-[4-(2-methoxyphenyl)piperaz…

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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) 3.92 7.97 -17.97 2 8 0 83 520.655 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(o-toluoylamino)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.42 -4.55 -15.76 2 8 0 83 528.653 8 ↓

Analogs

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Popular Name: 2-[4-(2-methoxyphenyl)piperazino]-5-(o-toluoylamino)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]benzamide 2-[4-(2-methoxyphenyl)piperazino…

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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) 4.42 -4.54 -15.3 2 8 0 83 528.653 8 ↓

Analogs

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Popular Name: 5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl 5-(cyclopentanecarbonylamino)-2-…

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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) 4.09 10.73 -13.05 2 8 0 83 506.647 8 ↓

Analogs

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Popular Name: 5-(cyclopentanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl 5-(cyclopentanecarbonylamino)-2-…

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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) 4.09 10.7 -12.81 2 8 0 83 506.647 8 ↓

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2R)-tetrahydrofuran-2-yl]methyl] 5-(cyclobutanecarbonylamino)-2-[…

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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) 3.36 10.13 -13.08 2 8 0 83 492.62 8 ↓

Analogs

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Popular Name: 5-(cyclobutanecarbonylamino)-2-[4-(2-methoxyphenyl)piperazino]-N-[[(2S)-tetrahydrofuran-2-yl]methyl] 5-(cyclobutanecarbonylamino)-2-[…

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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) 3.36 10.1 -12.96 2 8 0 83 492.62 8 ↓

Analogs

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Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-propionamido-benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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) 3.94 7.93 -19.64 2 7 0 74 438.572 8 ↓

Analogs

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Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-(pivaloylamino)benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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) 4.76 9.17 -18.82 2 7 0 74 466.626 8 ↓

Analogs

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Popular Name: 5-benzamido-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-benzamido-N-isobutyl-2-[4-(2-m…

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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) 4.77 10.08 -19.63 2 7 0 74 486.616 8 ↓

Analogs

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Popular Name: 5-[(4-fluorobenzoyl)amino]-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[(4-fluorobenzoyl)amino]-N-iso…

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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) 4.93 10.15 -19.76 2 7 0 74 504.606 8 ↓

Analogs

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Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-(p-anisoylamino)benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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) 4.83 9.42 -20.88 2 8 0 83 516.642 9 ↓

Analogs

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Popular Name: 5-[(2-chlorobenzoyl)amino]-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[(2-chlorobenzoyl)amino]-N-iso…

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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) 5.40 -2.87 -17.63 2 7 0 73 521.061 8 ↓

Analogs

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Popular Name: 5-[(4-chlorobenzoyl)amino]-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-[(4-chlorobenzoyl)amino]-N-iso…

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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) 5.45 10.6 -19.26 2 7 0 74 521.061 8 ↓

Analogs

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Popular Name: N-isobutyl-5-(isobutyrylamino)-2-[4-(2-methoxyphenyl)piperazino]benzamide N-isobutyl-5-(isobutyrylamino)-2…

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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) 4.18 8.61 -19.06 2 7 0 74 452.599 8 ↓

Analogs

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Popular Name: N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]-5-(p-toluoylamino)benzamide N-isobutyl-2-[4-(2-methoxyphenyl…

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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) 5.22 10.74 -19.47 2 7 0 74 500.643 8 ↓

Analogs

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Popular Name: 5-acetamido-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-acetamido-N-isobutyl-2-[4-(2-m…

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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) 3.10 -3.1 -15.87 2 7 0 73 424.545 7 ↓

Analogs

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Popular Name: 5-(cyclohexanecarbonylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(cyclohexanecarbonylamino)-N-i…

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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) 5.35 10.31 -18.63 2 7 0 74 492.664 8 ↓

Analogs

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Popular Name: 5-(3-cyclopentylpropanoylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazino]benzamide 5-(3-cyclopentylpropanoylamino)-…

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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) 5.38 11.33 -19.41 2 7 0 74 506.691 10 ↓

Parameters Provided:

ring.id = 46
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 46 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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