UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic (2S)-2-[4-(1,2-benzothiazol-3-yl…

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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) 3.47 9.41 -31.89 2 6 0 76 392.484 4 ↓

Analogs

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Popular Name: (2R)-2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic (2R)-2-[4-(1,2-benzothiazol-3-yl…

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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) 3.47 9.65 -39.89 2 6 0 76 392.484 4 ↓

Analogs

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Popular Name: [4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(5-isobutyl-2-methyl-pyrazol-3-yl)methanone [4-(1,2-benzothiazol-3-yl)pipera…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 8.63 -12.93 0 6 0 54 383.521 4 ↓

Analogs

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Popular Name: 4-methoxy-3-[2-[(5R)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenyl]-1,2-benzothiazole 4-methoxy-3-[2-[(5R)-5-methyl-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) 3.20 7.12 -24.31 2 4 1 48 324.429 3 ↓

Analogs

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Popular Name: 4-methoxy-3-[2-[(5S)-5-methyl-4,5-dihydro-1H-imidazol-2-yl]phenyl]-1,2-benzothiazole 4-methoxy-3-[2-[(5S)-5-methyl-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) 3.20 7.11 -25.08 2 4 1 48 324.429 3 ↓

Analogs

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Popular Name: 3-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1,2-benzothiazole 3-[4-(1-methyl-4,5-dihydroimidaz…

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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) 3.15 8.67 -34.69 1 3 1 30 294.403 2 ↓

Analogs

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Popular Name: 3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-5-nitro-1,2-benzothiazole 3-[4-(4,5-dihydro-1H-imidazol-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) 2.85 7.8 -35.54 2 6 1 85 325.373 3 ↓

Analogs

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Popular Name: 5-chloro-3-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-1,2-benzothiazole 5-chloro-3-[4-(1-methyl-4,5-dihy…

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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) 3.81 9.18 -32.1 1 3 1 30 328.848 2 ↓

Analogs

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Popular Name: 3-[(1S,5R)-8-tert-butyl-8-azabicyclo[3.2.1]oct-3-en-3-yl]-1,2-benzothiazol-5-ol 3-[(1S,5R)-8-tert-butyl-8-azabic…

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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) 4.06 6.97 -36.38 2 3 1 38 315.462 2 ↓
Hi High (pH 8-9.5) 4.06 4.93 -7.4 1 3 0 36 314.454 2 ↓

Analogs

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Popular Name: 3-[(1R,5S)-8-tert-butyl-8-azabicyclo[3.2.1]octan-3-yl]-1,2-benzothiazol-5-ol 3-[(1R,5S)-8-tert-butyl-8-azabic…

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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) 4.07 6.39 -32.53 2 3 1 38 317.478 2 ↓

Analogs

34325868
34325868
34325870
34325870
34579919
34579919
34821823
34821823

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Popular Name: Ziprasidone hydrochloride Ziprasidone hydrochloride

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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 4 0.42 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.39 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 76 0.36 Binding ≤ 10μM
ACM1-3-E Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic Eukaryotes 5100 0.26 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 12 0.40 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.40 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 390 0.32 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 390 0.32 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 390 0.32 Binding ≤ 10μM
DRD1-2-E Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
DRD4-1-E Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 39 0.37 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 510 0.31 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 151 0.34 Binding ≤ 10μM
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.37 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 53 0.36 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 152 0.34 Functional ≤ 10μM
DRD2-4-E Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
Z104304-3-O Adrenergic Receptor Alpha-1 (cluster #3 Of 3), Other Other 11 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 11 0.40 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.5 0.47 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 390 0.32 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 390 0.32 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 390 0.32 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 130 0.34 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2.8 0.43 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.42 0.47 Binding ≤ 1μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10 0.40 Binding ≤ 1μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 32 0.37 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.30 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 47 0.37 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 150 0.34 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.5 0.43 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.42 0.47 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.1 0.50 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 0.55 0.46 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 61 0.36 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 53 0.36 Binding ≤ 1μM
Q63380_RAT Q63380 Transporter, Rat 48 0.37 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 11 0.40 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.5 0.47 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 1.9 0.44 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 390 0.32 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 390 0.32 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 390 0.32 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 130 0.34 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 2.8 0.43 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 0.42 0.47 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 10 0.40 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 32 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6920 0.26 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 47 0.37 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 150 0.34 Binding ≤ 10μM
ACM1_HUMAN P11229 Muscarinic Acetylcholine Receptor M1, Human 5100 0.26 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 2.5 0.43 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 0.42 0.47 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 0.1 0.50 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 0.55 0.46 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 61 0.36 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 53 0.36 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 48 0.37 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 152 0.34 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.05 10.91 -50.49 2 5 1 50 413.954 4 ↓
Hi High (pH 8-9.5) 2.76 5.93 -5.14 0 2 0 26 220.222 1 ↓
Mid Mid (pH 6-8) 4.05 8.68 -11.48 1 5 0 48 412.946 4 ↓

Analogs

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Popular Name: 4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethoxy]benzonitrile 4-[2-[4-(1,2-benzothiazol-3-yl)p…

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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 9.16 -10.76 0 5 0 52 364.474 5 ↓

Analogs

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Popular Name: 3-[4-(3-phenylsulfanylpropyl)piperazin-1-yl]-1,2-benzothiazole 3-[4-(3-phenylsulfanylpropyl)pip…

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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) 4.82 12.18 -45.8 1 3 1 21 370.567 6 ↓

Analogs

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Popular Name: N-[4-(cyclooctylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide N-[4-(cyclooctylcarbamoyl)phenyl…

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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) 5.61 9.08 -10.91 2 5 0 71 407.539 4 ↓

Analogs

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Popular Name: N-[4-[[(1S)-1-methyl-3-phenyl-propyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[4-[[(1S)-1-methyl-3-phenyl-pr…

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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 11.12 -12.05 2 5 0 71 429.545 7 ↓

Analogs

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Popular Name: N-[4-[[(1R)-1-methyl-3-phenyl-propyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[4-[[(1R)-1-methyl-3-phenyl-pr…

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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 11.12 -12.1 2 5 0 71 429.545 7 ↓

Analogs

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Popular Name: N-[3-(cyclooctylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide N-[3-(cyclooctylcarbamoyl)phenyl…

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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) 5.59 9.07 -17.23 2 5 0 71 407.539 4 ↓

Analogs

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Popular Name: N-[3-(2-cyclohexen-1-ylethylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide N-[3-(2-cyclohexen-1-ylethylcarb…

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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) 5.05 9.55 -17.58 2 5 0 71 405.523 6 ↓

Analogs

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Popular Name: N-[3-[[(1S)-1-methyl-3-phenyl-propyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[[(1S)-1-methyl-3-phenyl-pr…

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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) 5.32 11.11 -18.14 2 5 0 71 429.545 7 ↓

Analogs

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Popular Name: N-[3-[[(1R)-1-methyl-3-phenyl-propyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[[(1R)-1-methyl-3-phenyl-pr…

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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) 5.32 11.11 -18.14 2 5 0 71 429.545 7 ↓

Analogs

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Popular Name: N-[3-[2-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[2-(1-ethyl-3,5-dimethyl-py…

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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) 3.67 8.91 -23.58 2 7 0 89 447.564 7 ↓
Lo Low (pH 4.5-6) 3.67 9.03 -42.48 3 7 1 90 448.572 7 ↓

Analogs

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Popular Name: N-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[(4-methylsulfanylphenyl)me…

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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) 4.50 9.58 -16.96 2 5 0 71 433.558 6 ↓

Analogs

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Popular Name: N-[3-[(4-ethoxyphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[(4-ethoxyphenyl)methylcarb…

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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) 4.50 8.78 -17.25 2 6 0 80 431.517 7 ↓

Analogs

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Popular Name: N-[3-[3-(N-methylanilino)propylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[3-(N-methylanilino)propylc…

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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) 4.67 10.01 -18.22 2 6 0 74 444.56 8 ↓
Lo Low (pH 4.5-6) 4.67 10.46 -104.49 3 6 0 76 445.568 8 ↓

Analogs

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Popular Name: N-[3-[2-(2-furyl)ethylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[2-(2-furyl)ethylcarbamoyl]…

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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) 3.73 7.44 -20.46 2 6 0 84 391.452 6 ↓

Analogs

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Popular Name: N-[3-[(3-bromophenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[(3-bromophenyl)methylcarba…

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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) 4.85 9.17 -16.4 2 5 0 71 466.36 5 ↓

Analogs

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Popular Name: N-[3-[[(1S)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[[(1S)-1-methyl-2-oxo-2-(1-…

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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) 3.26 7.78 -16.31 2 7 0 91 436.537 5 ↓

Analogs

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Popular Name: N-[3-[[(1R)-1-methyl-2-oxo-2-(1-piperidyl)ethyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[[(1R)-1-methyl-2-oxo-2-(1-…

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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) 3.26 7.84 -16.53 2 7 0 91 436.537 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.46 9.9 -21.42 1 7 0 89 437.521 6 ↓

Analogs

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Popular Name: N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[4-(2,3-dimethylphenyl)pipe…

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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 12.45 -15.99 1 6 0 66 470.598 4 ↓
Mid Mid (pH 6-8) 4.83 12.27 -46.64 2 6 1 67 471.606 4 ↓

Analogs

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Popular Name: N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[4-(2,5-dimethylphenyl)pipe…

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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 12.57 -15.88 1 6 0 66 470.598 4 ↓
Mid Mid (pH 6-8) 4.86 12.4 -46.33 2 6 1 67 471.606 4 ↓

Analogs

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Popular Name: N-[3-[4-(5-chloro-2-methyl-phenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[4-(5-chloro-2-methyl-pheny…

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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) 5.09 12.42 -15.53 1 6 0 66 491.016 4 ↓
Lo Low (pH 4.5-6) 5.09 12.22 -50.24 2 6 1 67 492.024 4 ↓

Analogs

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Popular Name: N-[3-[(3S)-3-methyl-4-(m-tolyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[(3S)-3-methyl-4-(m-tolyl)p…

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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) 4.79 11.69 -16.64 1 6 0 66 470.598 4 ↓

Analogs

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Popular Name: N-[3-[(3R)-3-methyl-4-(m-tolyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[3-[(3R)-3-methyl-4-(m-tolyl)p…

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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) 4.79 11.95 -16.48 1 6 0 66 470.598 4 ↓

Analogs

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Popular Name: N-[2-methyl-5-[[(1R)-1-methylpropyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[[(1R)-1-methylpro…

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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) 4.28 8.17 -17.19 2 5 0 71 367.474 5 ↓

Analogs

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Popular Name: N-[2-methyl-5-[[(1S)-1-methylpropyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[[(1S)-1-methylpro…

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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) 4.28 8.17 -17.21 2 5 0 71 367.474 5 ↓

Analogs

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Popular Name: N-[5-(cyclooctylcarbamoyl)-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-(cyclooctylcarbamoyl)-2-met…

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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) 5.99 9.96 -17.03 2 5 0 71 421.566 4 ↓

Analogs

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Popular Name: N-[2-methyl-5-(3-phenylpropylcarbamoyl)phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-(3-phenylpropylcar…

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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) 5.39 10.99 -17.68 2 5 0 71 429.545 7 ↓

Analogs

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Popular Name: N-[5-[(2-methoxyphenyl)methylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[(2-methoxyphenyl)methylcar…

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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) 4.48 8.78 -18.1 2 6 0 80 431.517 6 ↓

Analogs

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Popular Name: N-[5-[(3-methoxyphenyl)methylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[(3-methoxyphenyl)methylcar…

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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) 4.50 8.74 -17.44 2 6 0 80 431.517 6 ↓

Analogs

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Popular Name: N-[2-methyl-5-[[(2S)-2-phenylpropyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[[(2S)-2-phenylpro…

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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) 5.67 10.79 -18.3 2 5 0 71 429.545 6 ↓

Analogs

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Popular Name: N-[2-methyl-5-[[(2R)-2-phenylpropyl]carbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[[(2R)-2-phenylpro…

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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) 5.67 10.8 -18.19 2 5 0 71 429.545 6 ↓

Analogs

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Popular Name: N-[5-(2-cyclohexen-1-ylethylcarbamoyl)-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-(2-cyclohexen-1-ylethylcarb…

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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 10.44 -17.32 2 5 0 71 419.55 6 ↓

Analogs

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Popular Name: N-[5-[2-(1-ethyl-3,5-dimethyl-pyrazol-4-yl)ethylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carb N-[5-[2-(1-ethyl-3,5-dimethyl-py…

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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) 4.07 9.74 -23.28 2 7 0 89 461.591 7 ↓
Lo Low (pH 4.5-6) 4.07 9.87 -42.08 3 7 1 90 462.599 7 ↓

Analogs

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Popular Name: N-[5-[(2-ethoxyphenyl)methylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[(2-ethoxyphenyl)methylcarb…

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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) 4.85 9.67 -18.16 2 6 0 80 445.544 7 ↓

Analogs

8599876
8599876

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Popular Name: N-[5-[(4-ethoxy-3-methoxy-phenyl)methylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[(4-ethoxy-3-methoxy-phenyl…

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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) 4.49 9.52 -19.09 2 7 0 90 475.57 8 ↓

Analogs

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Popular Name: N-[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[(4-methylsulfanyl…

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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) 4.90 10.47 -16.77 2 5 0 71 447.585 6 ↓

Analogs

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Popular Name: N-[2-methyl-5-[3-(N-methylanilino)propylcarbamoyl]phenyl]-1,2-benzothiazole-3-carboxamide N-[2-methyl-5-[3-(N-methylanilin…

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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) 5.07 10.9 -18.07 2 6 0 74 458.587 8 ↓
Lo Low (pH 4.5-6) 5.07 11.33 -104.41 3 6 0 76 459.595 8 ↓

Analogs

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Popular Name: N-[5-[2-(2-furyl)ethylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[2-(2-furyl)ethylcarbamoyl]…

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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 8.33 -20.26 2 6 0 84 405.479 6 ↓

Analogs

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Popular Name: N-[5-[(3-bromophenyl)methylcarbamoyl]-2-methyl-phenyl]-1,2-benzothiazole-3-carboxamide N-[5-[(3-bromophenyl)methylcarba…

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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) 5.25 10.06 -16.1 2 5 0 71 480.387 5 ↓

Parameters Provided:

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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 = 12113 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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