UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-(2-hydroxy-1,1-dimethyl-ethyl)-N-phenyl-piperazine-1-carboximidothioic (1E)-4-(2-hydroxy-1,1-dimethyl-e…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.88 6.11 -46.83 3 4 1 40 294.444 4 ↓
Mid Mid (pH 6-8) -1.88 4.06 -10.54 2 4 0 38 293.436 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-(2-hydroxyethyl)-N-phenyl-piperazine-1-carboximidothioic (1E)-4-(2-hydroxyethyl)-N-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.69 5.36 -45.91 3 4 1 40 266.39 4 ↓
Mid Mid (pH 6-8) -2.69 3.07 -10.79 2 4 0 38 265.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-(2-hydroxyethyl)-N-[3-(tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.82 6.38 -48.9 3 4 1 40 334.387 5 ↓
Hi High (pH 8-9.5) 2.40 5.97 -46.85 2 4 0 40 333.379 5 ↓
Mid Mid (pH 6-8) -1.82 4.09 -13.22 2 4 0 38 333.379 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(2-chlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(2-chlorophenyl)-4-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.43 8.4 -46.39 2 3 1 19 270.809 2 ↓
Mid Mid (pH 6-8) 2.79 8.26 -52.56 1 3 0 20 269.801 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(3-chlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(3-chlorophenyl)-4-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.40 8.47 -50.2 2 3 1 19 270.809 2 ↓
Hi High (pH 8-9.5) 2.82 8.1 -50.69 1 3 0 20 269.801 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-ethyl-N-(3-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-ethyl-N-(3-nitrophenyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.75 9.31 -56.12 2 6 1 65 295.388 4 ↓
Mid Mid (pH 6-8) 2.47 8.95 -51.49 1 6 0 66 294.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-ethyl-N-(4-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-ethyl-N-(4-nitrophenyl)pi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.72 9.31 -55.12 2 6 1 65 295.388 4 ↓
Mid Mid (pH 6-8) 2.50 8.96 -44.88 1 6 0 66 294.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carboximidothioic (1E)-N-[4-(difluoromethylsulfany…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.70 6.65 -48.08 3 4 1 40 348.464 6 ↓
Hi High (pH 8-9.5) 2.52 6.24 -46.47 2 4 0 40 347.456 6 ↓
Mid Mid (pH 6-8) -1.70 4.36 -11.78 2 4 0 38 347.456 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(4-nitrophenyl)-4-propyl-piperazine-1-carboximidothioic (1E)-N-(4-nitrophenyl)-4-propyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.22 10.05 -56.13 2 6 1 65 309.415 5 ↓
Mid Mid (pH 6-8) 3.00 9.7 -44.95 1 6 0 66 308.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-methyl-N-[3-(trifluoromet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.19 8.96 -51.71 2 3 1 19 304.361 3 ↓
Mid Mid (pH 6-8) 3.03 8.59 -51.11 1 3 0 20 303.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(2-chlorophenyl)-4-ethyl-piperazine-1-carboximidothioic (1E)-N-(2-chlorophenyl)-4-ethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.05 9.06 -44.92 2 3 1 19 284.836 3 ↓
Mid Mid (pH 6-8) 3.17 8.92 -50.14 1 3 0 20 283.828 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(4-chlorophenyl)-4-ethyl-piperazine-1-carboximidothioic (1E)-N-(4-chlorophenyl)-4-ethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.00 9.13 -48.35 2 3 1 19 284.836 3 ↓
Hi High (pH 8-9.5) -1.00 6.9 -8.92 1 3 0 18 283.828 3 ↓
Hi High (pH 8-9.5) 3.22 8.75 -46 1 3 0 20 283.828 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-ethyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidothioic (1E)-4-ethyl-N-[3-(trifluorometh…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.81 9.62 -50.48 2 3 1 19 318.388 4 ↓
Mid Mid (pH 6-8) 3.41 9.25 -48.62 1 3 0 20 317.38 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-4-methyl-N-(4-nitrophenyl)piperazine-1-carboximidothioic (1E)-4-methyl-N-(4-nitrophenyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.10 8.65 -56.35 2 6 1 65 281.361 3 ↓
Mid Mid (pH 6-8) 2.12 8.3 -47.16 1 6 0 66 280.353 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E)-N-(3,4-dichlorophenyl)-4-methyl-piperazine-1-carboximidothioic (1E)-N-(3,4-dichlorophenyl)-4-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.78 8.93 -51.84 2 3 1 19 305.254 2 ↓
Mid Mid (pH 6-8) 3.45 8.54 -47.85 1 3 0 20 304.246 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1R)-1-methylpropyl]-N-phenyl-piperazine-1-carboxamidine 4-[(1R)-1-methylpropyl]-N-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.76 8.26 -26.51 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.76 10.03 -94.09 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.46 9.63 -38.56 3 4 1 46 261.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1S)-1-methylpropyl]-N-phenyl-piperazine-1-carboxamidine 4-[(1S)-1-methylpropyl]-N-phenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.76 8.16 -26.38 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.76 10.06 -93.82 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.46 9.62 -38.17 3 4 1 46 261.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-isobutyl-N-phenyl-piperazine-1-carboxamidine 4-isobutyl-N-phenyl-piperazine-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -1.85 8.54 -26.73 3 4 1 44 261.393 4 ↓
Mid Mid (pH 6-8) -1.85 10.37 -96.78 4 4 2 45 262.401 4 ↓
Lo Low (pH 4.5-6) 2.38 9.97 -40.35 3 4 1 46 261.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1Z)-4-[2-(2-hydroxyethoxy)ethyl]-N-phenyl-piperazine-1-carboximidothioic (1Z)-4-[2-(2-hydroxyethoxy)ethyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -2.80 5.61 -47.94 3 5 1 49 310.443 7 ↓
Mid Mid (pH 6-8) -2.80 3.33 -12.34 2 5 0 48 309.435 7 ↓

Parameters Provided:

ring.id = 158716
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 = 158716 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=158716&filter.purchasability=annotated

Embed Link to Results