UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

855
855
34142936
34142936
59686917
59686917

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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_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.1 0.70 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 20 0.54 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_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 210 0.47 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
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_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 210 0.47 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 19 0.54 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_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 190 0.47 Binding ≤ 1μM
HRH2_RAT P25102 Histamine H2 Receptor, Rat 14 0.55 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_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 4.2 0.59 Binding ≤ 1μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 580 0.44 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 4.2 0.59 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_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 1.1 0.63 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 10 0.56 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_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 43 0.52 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 43 0.52 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_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA2B_BOVIN O77700 Alpha-2b Adrenergic Receptor, Bovin 17 0.54 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1200 0.41 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 19 0.54 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_HUMAN P35462 Dopamine D3 Receptor, Human 2841 0.39 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 1524 0.41 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1.7 0.61 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
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_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 4.2 0.59 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 1100 0.42 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 4.2 0.59 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_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1.1 0.63 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.3 0.59 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_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 252 0.46 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 70 0.50 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

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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

34142936
34142936
59686917
59686917
504
504

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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

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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

38600353
38600353

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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) 3.69 9.72 -31.34 3 3 1 41 284.77 0
Hi High (pH 8-9.5) 3.69 9.77 -6.85 2 3 0 39 283.762 0

Analogs

38600351
38600351

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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) 3.56 9.82 -31.5 3 3 1 43 284.77 0
Hi High (pH 8-9.5) 3.56 8.75 -5.38 2 3 0 42 283.762 0

Analogs

38600360
38600360

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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) 1.30 4.23 -15.63 2 5 0 65 297.358 3
Lo Low (pH 4.5-6) 1.30 4.7 -31.25 3 5 1 67 298.366 3

Analogs

38600356
38600356

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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) 1.30 4.32 -15.4 2 5 0 65 297.358 3
Lo Low (pH 4.5-6) 1.30 4.78 -30.39 3 5 1 67 298.366 3

Parameters Provided:

ring.id = 336
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN 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 = 336 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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