UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36642195
36642195
60229335
60229335
60229363
60229363

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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) 4.56 14.65 -63 1 8 1 87 454.576 7 ↓
Hi High (pH 8-9.5) 4.56 12.07 -13.93 0 8 0 86 453.568 7 ↓

Analogs

60229335
60229335
60229363
60229363
36642164
36642164

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Popular Name: N-(1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(1,3-benzothiazol-2-yl)-N-(2-d…

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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) 5.31 16.05 -57.53 1 8 1 87 482.63 9 ↓
Hi High (pH 8-9.5) 5.31 13.63 -13.32 0 8 0 86 481.622 9 ↓

Analogs

36642255
36642255

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(6-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) 4.59 13.85 -64.83 1 9 1 96 484.602 8 ↓
Hi High (pH 8-9.5) 4.59 11.45 -13.38 0 9 0 95 483.594 8 ↓

Analogs

36642225
36642225

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Popular Name: N-(2-diethylaminoethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(6-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) 5.34 15.34 -59.67 1 9 1 96 512.656 10 ↓
Hi High (pH 8-9.5) 5.34 12.9 -13.09 0 9 0 95 511.648 10 ↓

Analogs

36642315
36642315

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(6-et…

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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) 4.97 14.89 -64.79 1 9 1 96 498.629 9 ↓
Hi High (pH 8-9.5) 4.97 12.34 -13.98 0 9 0 95 497.621 9 ↓

Analogs

36642285
36642285

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Popular Name: N-(2-diethylaminoethyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(6-eth…

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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) 5.72 16.26 -59.61 1 9 1 96 526.683 11 ↓
Hi High (pH 8-9.5) 5.72 14.16 -13.8 0 9 0 95 525.675 11 ↓

Analogs

36642375
36642375

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(6-chloro-1,3-benzothiazol-2-y…

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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) 5.21 15.09 -63.46 1 8 1 87 489.021 7 ↓
Hi High (pH 8-9.5) 5.21 12.68 -11.01 0 8 0 86 488.013 7 ↓

Analogs

36642345
36642345

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Popular Name: N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(6-chloro-1,3-benzothiazol-2-y…

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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) 5.96 16.48 -60.12 1 8 1 87 517.075 9 ↓
Hi High (pH 8-9.5) 5.96 14.13 -10.75 0 8 0 86 516.067 9 ↓

Analogs

36642435
36642435
6125047
6125047

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Popular Name: N-(2-dimethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(6-fl…

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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) 4.70 14.65 -64.12 1 8 1 87 472.566 7 ↓
Hi High (pH 8-9.5) 4.70 12.24 -11.32 0 8 0 86 471.558 7 ↓

Analogs

36642405
36642405
6125047
6125047

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Popular Name: N-(2-diethylaminoethyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(6-flu…

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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 16.11 -59.23 1 8 1 87 500.62 9 ↓
Hi High (pH 8-9.5) 5.45 13.69 -11.07 0 8 0 86 499.612 9 ↓

Analogs

36642550
36642550

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(4-et…

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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) 4.94 14.9 -75.37 1 9 1 96 498.629 9 ↓
Hi High (pH 8-9.5) 4.94 12.47 -22.14 0 9 0 95 497.621 9 ↓

Analogs

36642520
36642520

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Popular Name: N-(2-diethylaminoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(4-eth…

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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) 5.69 16.42 -71.3 1 9 1 96 526.683 11 ↓
Hi High (pH 8-9.5) 5.69 14.37 -21.3 0 9 0 95 525.675 11 ↓

Analogs

36642610
36642610

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(4-fl…

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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 14.65 -60.13 1 8 1 87 472.566 7 ↓
Hi High (pH 8-9.5) 4.67 12.23 -13.78 0 8 0 86 471.558 7 ↓

Analogs

36642580
36642580

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Popular Name: N-(2-diethylaminoethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(4-flu…

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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) 5.43 16.03 -57.24 1 8 1 87 500.62 9 ↓
Hi High (pH 8-9.5) 5.43 13.69 -13.52 0 8 0 86 499.612 9 ↓

Analogs

36642670
36642670

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Popular Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(4,6-difluoro-1,3-benzothiazol…

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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 14.71 -60.2 1 8 1 87 490.556 7 ↓
Hi High (pH 8-9.5) 4.79 12.3 -10.59 0 8 0 86 489.548 7 ↓

Analogs

36642640
36642640

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Popular Name: N-(2-diethylaminoethyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(4,6-d…

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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) 5.54 16.09 -57.13 1 8 1 87 518.61 9 ↓
Hi High (pH 8-9.5) 5.54 13.76 -10.36 0 8 0 86 517.602 9 ↓

Analogs

36642730
36642730

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Popular Name: N-(2-dimethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(5,7-…

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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) 5.36 15.86 -62.12 1 8 1 87 482.63 7 ↓
Hi High (pH 8-9.5) 5.36 13.43 -13.74 0 8 0 86 481.622 7 ↓

Analogs

36642700
36642700

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Popular Name: N-(2-diethylaminoethyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(5,7-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.11 17.26 -58.6 1 8 1 87 510.684 9 ↓
Hi High (pH 8-9.5) 6.11 14.92 -12.5 0 8 0 86 509.676 9 ↓

Analogs

36642790
36642790

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(4,6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.36 16.05 -71.01 1 8 1 87 482.63 7 ↓
Hi High (pH 8-9.5) 5.36 13.62 -17.44 0 8 0 86 481.622 7 ↓

Analogs

36642760
36642760

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Popular Name: N-(2-diethylaminoethyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(4,6-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.11 17.57 -67.06 1 8 1 87 510.684 9 ↓
Hi High (pH 8-9.5) 6.11 15.5 -16.82 0 8 0 86 509.676 9 ↓

Analogs

60229606
60229606

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Popular Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(4,7-dimethoxy-1,3-benzothiazo…

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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) 4.58 13.2 -64.76 1 10 1 105 514.628 9 ↓
Hi High (pH 8-9.5) 4.58 10.6 -18.08 0 10 0 104 513.62 9 ↓

Analogs

36642908
36642908

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Popular Name: N-(2-dimethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzami N-(2-dimethylaminoethyl)-N-(4-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) 4.97 14.47 -61.48 1 9 1 96 498.629 8 ↓
Hi High (pH 8-9.5) 4.97 12.07 -16.19 0 9 0 95 497.621 8 ↓

Analogs

36642878
36642878

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Popular Name: N-(2-diethylaminoethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamid N-(2-diethylaminoethyl)-N-(4-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) 5.72 15.89 -58.01 1 9 1 96 526.683 10 ↓
Hi High (pH 8-9.5) 5.72 13.55 -14.73 0 9 0 95 525.675 10 ↓

Analogs

36642970
36642970

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamid N-(7-chloro-4-methyl-1,3-benzoth…

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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 15.91 -69.26 1 8 1 87 503.048 7 ↓
Hi High (pH 8-9.5) 5.59 13.48 -16.34 0 8 0 86 502.04 7 ↓

Analogs

36642939
36642939

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Popular Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(7-chloro-4-methyl-1,3-benzoth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.34 17.41 -65.44 1 8 1 87 531.102 9 ↓
Hi High (pH 8-9.5) 6.34 15 -15.18 0 8 0 86 530.094 9 ↓

Analogs

36643029
36643029

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Popular Name: N-(2-dimethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-dimethylaminoethyl)-N-(4,5-…

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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) 5.36 16.09 -70.78 1 8 1 87 482.63 7 ↓
Hi High (pH 8-9.5) 5.36 13.63 -16.86 0 8 0 86 481.622 7 ↓

Analogs

36642999
36642999

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Popular Name: N-(2-diethylaminoethyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-nitro-4-(1-piperidyl)benzamide N-(2-diethylaminoethyl)-N-(4,5-d…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.11 17.47 -67.33 1 8 1 87 510.684 9 ↓
Hi High (pH 8-9.5) 6.11 15.04 -16.54 0 8 0 86 509.676 9 ↓

Analogs

36643091
36643091

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamid N-(5-chloro-4-methyl-1,3-benzoth…

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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 15.97 -72.55 1 8 1 87 503.048 7 ↓
Hi High (pH 8-9.5) 5.59 13.51 -15.92 0 8 0 86 502.04 7 ↓

Analogs

36643060
36643060

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Popular Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-diethylaminoethyl)-3-nitro-4-(1-piperidyl)benzamide N-(5-chloro-4-methyl-1,3-benzoth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.34 17.34 -69.21 1 8 1 87 531.102 9 ↓
Hi High (pH 8-9.5) 6.34 14.92 -15.57 0 8 0 86 530.094 9 ↓

Analogs

60229832
60229832

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Popular Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-dimethylaminoethyl)-3-nitro-4-(1-piperidyl)benzami N-(7-chloro-4-methoxy-1,3-benzot…

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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) 5.20 14.58 -72.93 1 9 1 96 519.047 8 ↓
Hi High (pH 8-9.5) 5.20 12.11 -19.03 0 9 0 95 518.039 8 ↓

Parameters Provided:

ring.id = 107909
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 = 107909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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