UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide 4-hydroxy-3-methoxy-N-[[4-(trifl…

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) 3.74 6.71 -13.2 2 3 0 41 341.354 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2,5-dimethoxy-benzenecarbothioamide N-[[4-fluoro-3-(trifluoromethyl)…

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) 4.54 8.52 -13.01 1 3 0 30 373.371 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-N-[(4-hydroxyphenyl)methyl]-3-methoxy-benzenecarbothioamide 4-hydroxy-N-[(4-hydroxyphenyl)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) 2.37 2.85 -14 3 4 0 62 289.356 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-4-hydroxy-3-methoxy-benzenecarbothioamide N-[(4-fluorophenyl)methyl]-4-hyd…

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) 3.01 5.77 -12.83 2 3 0 41 291.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-propoxy-benzenecarbothioamide N-[[4-fluoro-3-(trifluoromethyl)…

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) 5.43 10.63 -12.37 1 2 0 21 371.399 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-2,5-dimethoxy-benzenecarbothioamide N-[(3-fluorophenyl)methyl]-2,5-d…

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) 3.69 7.54 -11.65 1 3 0 30 305.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-4-propoxy-benzenecarbothioamide N-[(4-fluorophenyl)methyl]-4-pro…

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) 4.61 9.65 -10.14 1 2 0 21 303.402 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2,4-dimethylphenyl)methyl]-4-hydroxy-3-methoxy-benzenecarbothioamide N-[(2,4-dimethylphenyl)methyl]-4…

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) 3.67 7.09 -11.02 2 3 0 41 301.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Propanone,1-(3-fluorophenyl)-,oxime 2-Propanone,1-(3-fluorophenyl)-,…

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) 3.84 6.76 -15.17 2 3 0 41 359.344 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluorophenyl)methyl]-2,5-dimethoxy-benzenecarbothioamide N-[(4-fluorophenyl)methyl]-2,5-d…

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) 3.71 7.54 -11.27 1 3 0 30 305.374 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3-fluorophenyl)methyl]-4-hydroxy-3-methoxy-benzenecarbothioamide N-[(3-fluorophenyl)methyl]-4-hyd…

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) 2.99 5.78 -13.11 2 3 0 41 291.347 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-dimethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide 2,5-dimethoxy-N-[[4-(trifluorome…

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) 4.45 8.47 -11.45 1 3 0 30 355.381 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,5-ditert-butyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide 3,5-ditert-butyl-N-[[4-fluoro-3-…

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) 7.84 14.23 -10.91 1 1 0 12 425.535 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(4-fluoro-3-methyl-phenyl)methyl]-4-hydroxy-3-methoxy-benzenecarbothioamide N-[(4-fluoro-3-methyl-phenyl)met…

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) 3.39 6.4 -12.29 2 3 0 41 305.374 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-bromo-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide 4-bromo-N-[[4-fluoro-3-(trifluor…

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) 5.31 10.21 -11.86 1 1 0 12 392.215 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-hydroxy-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide 4-hydroxy-3-methoxy-N-[[3-(trifl…

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) 3.72 6.73 -13.63 2 3 0 41 341.354 6 ↓

Parameters Provided:

ring.id = 471843
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 = 471843 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=471843&filter.purchasability=annotated

Embed Link to Results