UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

189385
189385
1676342
1676342

Draw Identity 99% 90% 80% 70%

Popular Name: ACEDAPSONE ACEDAPSONE

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 3.04 -20.08 2 6 0 92 332.381 4 ↓

Analogs

1603747
1603747

Draw Identity 99% 90% 80% 70%

Popular Name: NSC-158324 NSC-158324

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) 0.05 2.75 -45.86 3 6 -1 112 305.335 5 ↓
Lo Low (pH 4.5-6) 0.05 0.76 -14.51 4 6 0 109 306.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 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) 3.63 -1.31 -10.37 0 4 0 60 310.758 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[methyl-[[4-(p-tolylsulfonyl)phenyl]methyl]amino]acetamide 2-[methyl-[[4-(p-tolylsulfonyl)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) 1.76 4.73 -54.31 3 5 1 82 333.433 6 ↓
Mid Mid (pH 6-8) 1.76 2.46 -16.28 2 5 0 80 332.425 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-N-[4-(4-fluorophenyl)sulfonylphenyl]-2-methyl-pent-2-enamide (Z)-N-[4-(4-fluorophenyl)sulfony…

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) 4.07 6.83 -13.77 1 4 0 63 347.411 5 ↓

Analogs

34591366
34591366

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-cyanophenyl)sulfonyl]-N-methylbenzenecarboxamide 2-[(2-cyanophenyl)sulfonyl]-N-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) 1.63 4.65 -19.04 1 5 0 87 300.339 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-cyanophenyl)sulfonyl]-N-isopropylbenzenecarboxamide 2-[(2-cyanophenyl)sulfonyl]-N-is…

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) 2.31 6.29 -18.01 1 5 0 87 328.393 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,6-dicarbomethoxyphenyl)sulfonylbenzene-1,3-dicarboxylic-acid-dimethyl-ester 2-(2,6-dicarbomethoxyphenyl)sulf…

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) 1.92 9.07 -40.82 0 10 0 139 450.421 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-fluorophenyl)sulfonylphenyl]-2-[methyl(propyl)amino]acetamide N-[4-(4-fluorophenyl)sulfonylphe…

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 7.15 -49.27 2 5 1 68 365.45 7 ↓
Hi High (pH 8-9.5) 3.22 6.31 -35.47 1 5 0 74 364.442 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)phenyl] [4-(benzenesulfonyl)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) 3.38 9.26 -14.73 0 5 0 70 360.431 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(benzenesulfonyl)phenyl] [4-(benzenesulfonyl)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) 3.38 9.26 -14.48 0 5 0 70 360.431 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(4-bromo-2-chloro-phenyl)sulfonylphenyl]-1,1,1-trifluoro-propan-2-ol (2R)-2-[4-(4-bromo-2-chloro-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.8 0.51 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.8 0.51 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) 4.89 5.25 -8.96 1 3 0 54 443.668 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(4-bromo-2-chloro-phenyl)sulfonylphenyl]-1,1,1-trifluoro-propan-2-ol (2S)-2-[4-(4-bromo-2-chloro-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 59 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.8 0.51 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 1.8 0.51 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) 4.89 5.25 -9.12 1 3 0 54 443.668 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2-chloro-4-nitro-phenyl)sulfonylphenyl]-1,1,1-trifluoro-propan-2-ol (2R)-2-[4-(2-chloro-4-nitro-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 105 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 105 0.38 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) 4.04 5.35 -10.78 1 6 0 100 409.769 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2-chloro-4-nitro-phenyl)sulfonylphenyl]-1,1,1-trifluoro-propan-2-ol (2S)-2-[4-(2-chloro-4-nitro-phen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 105 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 105 0.38 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) 4.04 5.35 -10.89 1 6 0 100 409.769 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1R)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]phenyl]sulfonylbenzonitrile 2-[4-[(1R)-2,2,2-trifluoro-1-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 315 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 315 0.38 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) 3.18 4.43 -14.22 1 4 0 78 355.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methyl-ethyl]phenyl]sulfonylbenzonitrile 2-[4-[(1S)-2,2,2-trifluoro-1-hyd…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 315 0.38 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 315 0.38 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) 3.18 4.43 -14.58 1 4 0 78 355.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-propan-2-ol (2R)-2-[4-(benzenesulfonyl)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 355 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 355 0.41 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) 3.48 4.37 -10.75 1 3 0 54 330.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoro-propan-2-ol (2S)-2-[4-(benzenesulfonyl)pheny…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 79 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 355 0.41 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 355 0.41 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) 3.48 4.38 -11.03 1 3 0 54 330.327 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-4-(2-chlorophenyl)sulfonyl-benzene 1-tert-butyl-4-(2-chlorophenyl)s…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 455 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 20 0.54 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 20 0.54 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) 5.12 7.82 -9.33 0 2 0 34 308.83 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1,1,1-trifluoro-2-[4-[2-(1-hydroxy-1-methyl-ethyl)phenyl]sulfonylphenyl]propan-2-ol (2S)-1,1,1-trifluoro-2-[4-[2-(1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 144 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 144 0.37 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) 3.58 3.21 -11.34 2 4 0 75 388.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1,1,1-trifluoro-2-[4-[2-(1-hydroxy-1-methyl-ethyl)phenyl]sulfonylphenyl]propan-2-ol (2R)-1,1,1-trifluoro-2-[4-[2-(1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DHI1-1-E 11-beta-hydroxysteroid Dehydrogenase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 144 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 144 0.37 Binding ≤ 1μM
DHI1_HUMAN P28845 11-beta-hydroxysteroid Dehydrogenase 1, Human 144 0.37 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) 3.58 3.21 -11.02 2 4 0 75 388.407 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-(4-fluorophenyl)sulfonylphenyl]-2-propoxy-acetamide N-[4-(4-fluorophenyl)sulfonylphe…

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) 2.98 6.05 -16.77 1 5 0 72 351.399 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N'-{4-[(4-{[(dimethylamino)methylene]amino}phenyl)sulfonyl]phenyl}-N,N-dimethylimidoformamide N'-{4-[(4-{[(dimethylamino)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) -5.01 9.44 -85.78 2 6 2 64 360.483 6 ↓
Hi High (pH 8-9.5) -1.53 9.11 -46.11 1 6 1 65 359.475 6 ↓
Hi High (pH 8-9.5) 2.69 8.76 -15.33 0 6 0 65 358.467 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-2,3-dimethoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 1.06 3.77 -21.06 1 7 0 99 377.418 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-2,3-dimethoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 1.06 4.68 -16.92 1 7 0 99 377.418 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-2-methoxy-3-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 1.44 4.19 -20.6 1 6 0 90 393.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-2-methoxy-3-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 1.44 5.08 -16.7 1 6 0 90 393.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-hydroxy-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 0.79 1.51 -18.27 2 7 0 110 363.391 7 ↓
Hi High (pH 8-9.5) 0.79 2.83 -56.51 1 7 -1 113 362.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-hydroxy-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 0.79 2.3 -19.53 2 7 0 110 363.391 7 ↓
Hi High (pH 8-9.5) 0.79 3.44 -54.77 1 7 -1 113 362.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-fluoro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 1.17 3.53 -23.05 1 6 0 90 365.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-fluoro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 1.17 4.08 -18.72 1 6 0 90 365.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-chloro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 1.69 3.82 -21.68 1 6 0 90 381.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-chloro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 1.69 4.39 -17.65 1 6 0 90 381.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-bromo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 1.82 3.88 -21.5 1 6 0 90 426.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-bromo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 1.82 4.54 -17.48 1 6 0 90 426.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[4-(benzenesulfonyl)-3-iodo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[4-(benzenesulfonyl)-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) 2.09 4.34 -21.64 1 6 0 90 473.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[4-(benzenesulfonyl)-3-iodo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[4-(benzenesulfonyl)-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) 2.09 4.58 -16.83 1 6 0 90 473.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-hydroxy-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 0.79 2.45 -17.58 2 7 0 110 363.391 7 ↓
Mid Mid (pH 6-8) 0.79 3.52 -56.35 1 7 -1 113 362.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-hydroxy-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 0.79 3.27 -18.26 2 7 0 110 363.391 7 ↓
Mid Mid (pH 6-8) 0.79 4.38 -58.05 1 7 -1 113 362.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-2-methoxy-4-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 1.44 5.46 -23.21 1 6 0 90 393.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-2-methoxy-4-methylsulfanyl-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 1.44 6.31 -18.42 1 6 0 90 393.486 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-chloro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 1.69 4.81 -17.18 1 6 0 90 381.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-chloro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 1.69 5.66 -18.22 1 6 0 90 381.837 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-fluoro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 1.17 4.46 -23.07 1 6 0 90 365.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-fluoro-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 1.17 5.31 -18.51 1 6 0 90 365.382 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-bromo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 1.82 4.92 -16.94 1 6 0 90 426.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-bromo-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 1.82 5.77 -18.02 1 6 0 90 426.288 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-(benzenesulfonyl)-4-isopropylsulfonyl-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1R)-1-[3-(benzenesulfonyl)-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) 1.05 5.57 -19.14 1 8 0 124 453.538 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-(benzenesulfonyl)-4-isopropylsulfonyl-2-methoxy-phenyl]-3-oxo-propyl]formamide N-[(1S)-1-[3-(benzenesulfonyl)-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) 1.05 4.73 -21.75 1 8 0 124 453.538 9 ↓

Parameters Provided:

ring.id = 562
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 = 562 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=562&filter.purchasability=annotated

Embed Link to Results