UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4211963
4211963
11616956
11616956
11616957
11616957

Draw Identity 99% 90% 80% 70%

Popular Name: 786-723 786-723

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) 3.38 0.08 -40.41 3 3 1 39 311.449 4 ↓

Analogs

3874849
3874849

Draw Identity 99% 90% 80% 70%

Popular Name: SCH-12679 SCH-12679

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 491 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 491 0.40 Binding ≤ 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) 3.15 9.68 -45.64 1 3 1 23 298.406 3 ↓
Hi High (pH 8-9.5) 3.15 7.37 -6.16 0 3 0 22 297.398 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PR-0818-156A PR-0818-156A

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) 2.64 -0.08 -47.68 3 4 1 48 327.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-butyl-N-methyl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide 4-butyl-N-methyl-N-(2,3,4,5-tetr…

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) 4.39 9.76 -48.4 2 4 1 54 373.542 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[[7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl] N-[5-[[7-[4-[(4-chlorophenyl)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) 5.91 11.57 -20.15 1 7 0 85 611.185 9 ↓
Mid Mid (pH 6-8) 5.91 13.57 -56.85 2 7 1 86 612.193 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(8-benzyloxy-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-chlorophenyl)benzenesulfonami N-(8-benzyloxy-3-cyclobutyl-1,2,…

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) 7.59 16.58 -47.93 2 5 1 60 574.166 8 ↓
Mid Mid (pH 6-8) 7.59 16.57 -62.9 1 5 0 62 573.158 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(1-naphthyl)propanamide (2S)-2-(7-hydroxy-1,2,4,5-tetrah…

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) 3.93 9.44 -45.21 3 4 1 54 361.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-N-(1-naphthyl)propanamide (2R)-2-(7-hydroxy-1,2,4,5-tetrah…

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) 3.93 9.36 -45.72 3 4 1 54 361.465 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-oxo-ethyl]-2-methyl-benzamide N-[2-(7-hydroxy-1,2,4,5-tetrahyd…

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) 2.18 5.83 -10.8 2 5 0 70 338.407 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-cyclopentyl-1-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one 3-cyclopentyl-1-(7-hydroxy-1,2,4…

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) 3.28 7.78 -9.83 1 3 0 41 287.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-hydroxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide 7-hydroxy-N-[4-(2-oxopyrrolidin-…

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) 2.35 7.34 -15.94 2 6 0 73 365.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-[4-(trif…

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) 3.42 5.38 -56.45 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.42 6.27 -76.19 3 3 0 60 369.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-[4-(trif…

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) 3.42 5.42 -53.73 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.42 6.31 -74.94 3 3 0 60 369.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(3-hydroxyphenyl)-9-methylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-(3-hydroxyphenyl)-9-methy…

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) 2.02 1.51 -52.16 5 4 1 77 318.418 2 ↓
Hi High (pH 8-9.5) 2.02 2.41 -72.64 4 4 0 80 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(3-hydroxyphenyl)-9-methylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-(3-hydroxyphenyl)-9-methy…

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) 2.02 1.55 -49.07 5 4 1 77 318.418 2 ↓
Hi High (pH 8-9.5) 2.02 2.46 -72.25 4 4 0 80 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1R)-7,8-dimethoxy-6-methylsulfa…

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) 3.11 8.67 -47.93 2 3 1 35 330.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1S)-7,8-dimethoxy-6-methylsulfa…

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) 3.11 8.57 -50.93 2 3 1 35 330.473 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methylsulfonyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfonyl-5-phenyl-2…

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 1.7 -61.98 4 5 1 91 334.417 2 ↓
Mid Mid (pH 6-8) 1.40 2.76 -84.5 3 5 0 94 333.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methylsulfonyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfonyl-5-phenyl-2…

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 1.73 -60.35 4 5 1 91 334.417 2 ↓
Mid Mid (pH 6-8) 1.40 2.79 -85.21 3 5 0 94 333.409 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-[3-(trif…

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) 3.40 5.39 -54.45 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.40 6.29 -74.05 3 3 0 60 369.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-[3-(trif…

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) 3.40 5.43 -53.77 4 3 1 57 370.416 3 ↓
Hi High (pH 8-9.5) 3.40 6.33 -78.34 3 3 0 60 369.408 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-butyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-butyl-9-methylsulfanyl-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) 4.56 8.9 -45.55 3 3 1 45 358.527 5 ↓
Hi High (pH 8-9.5) 4.56 7 -6.06 2 3 0 44 357.519 5 ↓
Hi High (pH 8-9.5) 4.56 9.81 -63.46 2 3 0 48 357.519 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-butyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-butyl-9-methylsulfanyl-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) 4.56 8.9 -45.35 3 3 1 45 358.527 5 ↓
Hi High (pH 8-9.5) 4.56 6.99 -5.96 2 3 0 44 357.519 5 ↓
Hi High (pH 8-9.5) 4.56 9.81 -64.6 2 3 0 48 357.519 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-9-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (1R)-9-methylsulfanyl-1-phenyl-2…

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) 2.53 3.91 -50.54 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 4.81 -72.19 3 3 0 60 301.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-9-methylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (1S)-9-methylsulfanyl-1-phenyl-2…

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) 2.53 3.99 -53.08 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 4.89 -76.53 3 3 0 60 301.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-[3-(trifluoromethyl)pheny…

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) 2.81 4.39 -55.85 4 3 1 57 324.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-[3-(trifluoromethyl)pheny…

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) 2.81 4.39 -55.84 4 3 1 57 324.322 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-phenyl-2…

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) 2.53 4.37 -50.24 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 5.27 -72.04 3 3 0 60 301.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-phenyl-2…

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) 2.53 4.41 -47.02 4 3 1 57 302.419 2 ↓
Hi High (pH 8-9.5) 2.53 5.31 -70.49 3 3 0 60 301.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-5-phenyl-9-(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) 6.08 4.97 -52.68 4 3 1 57 356.389 3 ↓
Hi High (pH 8-9.5) 6.08 5.87 -67.29 3 3 0 60 355.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-5-phenyl-9-(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) 6.08 4.92 -52.11 4 3 1 57 356.389 3 ↓
Hi High (pH 8-9.5) 6.08 5.82 -67.46 3 3 0 60 355.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-7-acetoxy-3-acetyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl] [(5S)-7-acetoxy-3-acetyl-9-methy…

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) 2.06 13.74 -17.29 0 6 0 73 427.522 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-7-acetoxy-3-acetyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl] [(5R)-7-acetoxy-3-acetyl-9-methy…

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) 2.06 13.7 -17.9 0 6 0 73 427.522 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1R)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(1R)-7,8-dimethoxy-6-methylsu…

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) 3.95 10.68 -7.94 0 4 0 39 425.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(1S)-7,8-dimethoxy-6-methylsulfanyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(1S)-7,8-dimethoxy-6-methylsu…

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) 3.95 10.7 -7.82 0 4 0 39 425.472 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-methylsulfanyl-5-(m-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-methylsulfanyl-5-(m-tolyl…

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) 2.95 5.06 -51.43 4 3 1 57 316.446 2 ↓
Hi High (pH 8-9.5) 2.95 5.97 -72.77 3 3 0 60 315.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-methylsulfanyl-5-(m-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-methylsulfanyl-5-(m-tolyl…

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) 2.95 5.06 -49.11 4 3 1 57 316.446 2 ↓
Hi High (pH 8-9.5) 2.95 5.97 -70.9 3 3 0 60 315.438 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-6-butylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1R)-6-butylsulfanyl-1-phenyl-2,…

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) 4.75 11.68 -41.52 2 1 1 17 312.502 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-6-butylsulfanyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (1S)-6-butylsulfanyl-1-phenyl-2,…

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) 4.75 11.59 -44.18 2 1 1 17 312.502 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-6,9-bis(methylsulfanyl)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-6,9-bis(methylsulfanyl)-5-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) 3.12 4.71 -50.39 4 3 1 57 348.513 3 ↓
Hi High (pH 8-9.5) 3.12 5.62 -70.93 3 3 0 60 347.505 3 ↓
Hi High (pH 8-9.5) 3.12 5.53 -71.56 3 3 0 60 347.505 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-6,9-bis(methylsulfanyl)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-6,9-bis(methylsulfanyl)-5-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) 3.12 4.96 -53.64 4 3 1 57 348.513 3 ↓
Hi High (pH 8-9.5) 3.12 5.87 -75.28 3 3 0 60 347.505 3 ↓
Hi High (pH 8-9.5) 3.12 5.87 -74.65 3 3 0 60 347.505 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-allyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5S)-3-allyl-9-methylsulfanyl-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) 3.77 7.85 -38.14 3 3 1 45 342.484 4 ↓
Mid Mid (pH 6-8) 3.77 7.5 -5.6 2 3 0 44 341.476 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-allyl-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (5R)-3-allyl-9-methylsulfanyl-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) 3.77 7.9 -42.03 3 3 1 45 342.484 4 ↓
Mid Mid (pH 6-8) 3.77 5.87 -5.19 2 3 0 44 341.476 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-6-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (5S)-6-methylsulfanyl-5-phenyl-2…

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) 3.31 8.85 -46.27 2 1 1 17 270.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-6-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine (5R)-6-methylsulfanyl-5-phenyl-2…

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) 3.31 8.85 -46.28 2 1 1 17 270.421 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-[(R)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-[(R)-methylsulfinyl]-5-ph…

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) 0.93 3.1 -72.07 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.14 -100.32 3 4 0 77 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-9-[(S)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5S)-9-[(S)-methylsulfinyl]-5-ph…

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) 0.93 3.25 -70.57 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.24 -100.3 3 4 0 77 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-[(R)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-[(R)-methylsulfinyl]-5-ph…

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) 0.93 3.18 -67.3 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.22 -96.78 3 4 0 77 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-9-[(S)-methylsulfinyl]-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol (5R)-9-[(S)-methylsulfinyl]-5-ph…

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) 0.93 3.33 -66.42 4 4 1 74 318.418 2 ↓
Mid Mid (pH 6-8) 0.93 4.31 -97.74 3 4 0 77 317.41 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5S)-7,8-dihydroxy-9-methylsulfanyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluor 1-[(5S)-7,8-dihydroxy-9-methylsu…

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) 3.37 6.41 -7.63 2 4 0 61 397.418 3 ↓

Parameters Provided:

ring.id = 34
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 = 34 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=34&filter.purchasability=annotated

Embed Link to Results