UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-methoxy-3,5-dimethyl-5-octyl-thiophen-2-one (5R)-4-methoxy-3,5-dimethyl-5-oc…

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) 5.04 9.43 -6.77 0 2 0 26 270.438 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-decyl-4-(6-hydroxyhexoxy)-5-methyl-3-propyl-thiophen-2-one (5R)-5-decyl-4-(6-hydroxyhexoxy)…

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) 8.73 13.27 -8.49 1 3 0 47 412.68 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-decyl-4-(6-hydroxyhexoxy)-5-methyl-3-propyl-thiophen-2-one (5S)-5-decyl-4-(6-hydroxyhexoxy)…

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) 8.73 13.25 -8.5 1 3 0 47 412.68 18 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-5-(6-hydroxyhexyl)-5-methyl-3-propyl-thiophen-2-one (5R)-4-hydroxy-5-(6-hydroxyhexyl…

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) 4.00 4.1 -14.22 2 3 0 58 272.41 8 ↓
Mid Mid (pH 6-8) 3.41 4.76 -6.92 1 3 0 54 272.41 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-5-(6-hydroxyhexyl)-5-methyl-3-propyl-thiophen-2-one (5S)-4-hydroxy-5-(6-hydroxyhexyl…

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) 4.00 4.11 -14.13 2 3 0 58 272.41 8 ↓
Mid Mid (pH 6-8) 3.41 4.77 -6.99 1 3 0 54 272.41 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-methoxy-5-methyl-3-propyl-5H-thiophen-2-one (5R)-4-methoxy-5-methyl-3-propyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 9000 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 9000 0.59 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) 1.83 5.26 -7.1 0 2 0 26 186.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-methoxy-5-methyl-3-propyl-5H-thiophen-2-one (5S)-4-methoxy-5-methyl-3-propyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50725-3-O Trypanosoma Brucei Rhodesiense (cluster #3 Of 7), Other Other 9000 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 9000 0.59 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) 1.83 5.26 -7.07 0 2 0 26 186.276 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(cyclopropylmethyl)-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-(cyclopropylmethyl)-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) 2.88 4.36 -12.5 1 2 0 37 198.287 2 ↓
Mid Mid (pH 6-8) 2.07 5.02 -5 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(cyclopropylmethyl)-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-(cyclopropylmethyl)-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) 2.88 4.33 -11.47 1 2 0 37 198.287 2 ↓
Mid Mid (pH 6-8) 2.07 4.99 -4.56 0 2 0 34 198.287 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-cyclopentyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-cyclopentyl-4-hydroxy-3,5…

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) 3.53 4.57 -11.55 1 2 0 37 212.314 1 ↓
Mid Mid (pH 6-8) 2.71 5.22 -4.66 0 2 0 34 212.314 1 ↓
Mid Mid (pH 6-8) 3.53 5.32 -34.4 0 2 -1 40 211.306 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-cyclopentyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-cyclopentyl-4-hydroxy-3,5…

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) 3.53 4.54 -11.59 1 2 0 37 212.314 1 ↓
Mid Mid (pH 6-8) 3.53 5.27 -35.33 0 2 -1 40 211.306 1 ↓
Mid Mid (pH 6-8) 2.71 5.15 -4.52 0 2 0 34 212.314 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-cyclohexyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-cyclohexyl-4-hydroxy-3,5-…

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) 4.03 5.06 -11.67 1 2 0 37 226.341 1 ↓
Mid Mid (pH 6-8) 3.22 5.71 -4.66 0 2 0 34 226.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-cyclohexyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-cyclohexyl-4-hydroxy-3,5-…

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) 4.03 5.06 -11.67 1 2 0 37 226.341 1 ↓
Mid Mid (pH 6-8) 3.22 5.66 -4.51 0 2 0 34 226.341 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-allyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-allyl-4-hydroxy-3,5-dimet…

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) 2.66 3.44 -11.19 1 2 0 37 184.26 2 ↓
Mid Mid (pH 6-8) 1.84 4.08 -4.59 0 2 0 34 184.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-allyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-allyl-4-hydroxy-3,5-dimet…

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) 2.66 3.36 -11.88 1 2 0 37 184.26 2 ↓
Mid Mid (pH 6-8) 1.84 4.03 -4.88 0 2 0 34 184.26 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-pent-4-enyl-thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-pe…

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 4.91 -11.85 1 2 0 37 212.314 4 ↓
Mid Mid (pH 6-8) 2.86 5.58 -4.95 0 2 0 34 212.314 4 ↓
Mid Mid (pH 6-8) 2.38 5.57 -35.46 0 2 -1 40 211.306 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-pent-4-enyl-thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-pe…

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 4.93 -12.42 1 2 0 37 212.314 4 ↓
Mid Mid (pH 6-8) 2.86 5.58 -5.06 0 2 0 34 212.314 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-hex-5-enyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-hex-5-enyl-4-hydroxy-3,5-…

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) 4.18 5.67 -12.28 1 2 0 37 226.341 5 ↓
Mid Mid (pH 6-8) 3.36 6.33 -5.12 0 2 0 34 226.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-hex-5-enyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-hex-5-enyl-4-hydroxy-3,5-…

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) 4.18 5.71 -11.78 1 2 0 37 226.341 5 ↓
Mid Mid (pH 6-8) 3.36 6.36 -5.03 0 2 0 34 226.341 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-cinnamyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-cinnamyl-4-hydroxy-3,5-di…

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) 4.37 7.18 -13.15 1 2 0 37 260.358 3 ↓
Mid Mid (pH 6-8) 3.55 7.83 -5.95 0 2 0 34 260.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-cinnamyl-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-cinnamyl-4-hydroxy-3,5-di…

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) 4.37 7.16 -14.18 1 2 0 37 260.358 3 ↓
Mid Mid (pH 6-8) 3.55 7.81 -6.56 0 2 0 34 260.358 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(2,4-dichlorophenyl)meth…

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) 4.83 6.42 -16.75 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.06 -6.35 0 2 0 34 303.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(2,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(2,4-dichlorophenyl)meth…

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) 4.83 6.42 -16.95 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.08 -6.63 0 2 0 34 303.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-4-hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one (5R)-4-hydroxy-3,5-dimethyl-5-[[…

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) 4.44 6.66 -16.01 1 2 0 37 302.317 3 ↓
Mid Mid (pH 6-8) 3.63 7.31 -7.11 0 2 0 34 302.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-4-hydroxy-3,5-dimethyl-5-[[4-(trifluoromethyl)phenyl]methyl]thiophen-2-one (5S)-4-hydroxy-3,5-dimethyl-5-[[…

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) 4.44 6.72 -15.99 1 2 0 37 302.317 3 ↓
Mid Mid (pH 6-8) 3.63 7.37 -6.98 0 2 0 34 302.317 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5R)-5-[(3,4-dichlorophenyl)meth…

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) 4.83 6.7 -14.1 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.35 -6.58 0 2 0 34 303.21 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(3,4-dichlorophenyl)methyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(3,4-dichlorophenyl)meth…

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) 4.83 6.64 -17.75 1 2 0 37 303.21 2 ↓
Mid Mid (pH 6-8) 4.01 7.29 -7.52 0 2 0 34 303.21 2 ↓
Mid Mid (pH 6-8) 3.54 7.35 -35.63 0 2 -1 40 302.202 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE (5R)-5-[(1E)-BUTA-1,3-DIENYL]-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) 2.91 3.95 -11.51 1 2 0 37 196.271 2 ↓
Mid Mid (pH 6-8) 2.09 4.63 -4.69 0 2 0 34 196.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[(1E)-buta-1,3-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one (5S)-5-[(1E)-buta-1,3-dienyl]-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) 2.91 4.67 -34.17 0 2 -1 40 195.263 2 ↓
Mid Mid (pH 6-8) 1.62 3.84 -14.69 1 2 0 37 196.271 2 ↓
Mid Mid (pH 6-8) 2.09 4.63 -4.92 0 2 0 34 196.271 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one 5-(2-Cyclopropyl-1-(2-fluorophen…

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) 2.92 9.21 -9.01 0 3 0 37 331.412 4 ↓
Hi High (pH 8-9.5) 2.89 11.79 -52.38 3 8 1 92 435.552 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-Cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl)-5,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2(4H)-one 5-(2-Cyclopropyl-1-(2-fluorophen…

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) 2.92 9.14 -9.42 0 3 0 37 331.412 4 ↓
Hi High (pH 8-9.5) 2.81 10.28 -8.96 1 5 0 54 309.417 4 ↓
Lo Low (pH 4.5-6) 2.92 10.79 -47.21 1 3 1 39 332.42 4 ↓

Parameters Provided:

ring.id = 3682
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 = 3682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3682&filter.purchasability=annotated

Embed Link to Results