UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2,5-dichloro-N-[5-(dimethylsulfamoyl)-2-ethylamino-phenyl]-thiophene-3-sulfonamide 2,5-dichloro-N-[5-(dimethylsulfa…

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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 -9.65 -14.04 2 7 0 95 458.414 7 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.84 -7.77 -17.98 2 9 0 121 447.56 9 ↓

Analogs

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Popular Name: methyl methyl

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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) 3.09 -7.32 -17.83 2 9 0 121 489.641 12 ↓

Analogs

6453071
6453071

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Popular Name: methyl methyl

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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 -0.59 -14.04 1 5 0 72 379.381 6 ↓
Hi High (pH 8-9.5) 3.63 -0.03 -49.66 0 5 -1 74 378.373 6 ↓

Analogs

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Popular Name: 4-[(2,5-dichloro-3-thienyl)sulfonylamino]-N,N-dimethyl-benzamide 4-[(2,5-dichloro-3-thienyl)sulfo…

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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) 2.86 -4.73 -11.2 1 5 0 66 379.29 4 ↓
Hi High (pH 8-9.5) 2.86 -4.15 -37.04 0 5 -1 68 378.282 4 ↓

Analogs

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Popular Name: methyl methyl

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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) 1.33 -2.82 -17.87 1 7 0 92 368.436 6 ↓
Hi High (pH 8-9.5) 1.33 -2.26 -53.16 0 7 -1 94 367.428 6 ↓

Analogs

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Popular Name: 2,5-dichloro-N-[5-(diethylsulfamoyl)-2,3-dimethyl-phenyl]-thiophene-3-sulfonamide 2,5-dichloro-N-[5-(diethylsulfam…

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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) 4.71 -7.57 -12.9 1 6 0 83 471.453 7 ↓
Hi High (pH 8-9.5) 4.71 -6.99 -43.55 0 6 -1 85 470.445 7 ↓

Analogs

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Popular Name: methyl methyl

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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 -5.39 -17.84 1 8 0 109 460.599 9 ↓
Hi High (pH 8-9.5) 3.18 -4.93 -56.35 0 8 -1 111 459.591 9 ↓

Analogs

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Popular Name: 3-[ethyl(m-tolyl)sulfamoyl]thiophene-2-carboxylic 3-[ethyl(m-tolyl)sulfamoyl]thiop…

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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 7.29 -61.29 0 5 -1 78 324.403 5 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(3-chloro-4-methanesulfonamido-phenyl)thiophene-3-sulfonamide 2,5-dichloro-N-(3-chloro-4-metha…

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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) 3.73 1.99 -99.67 0 6 -2 96 433.747 5 ↓
Lo Low (pH 4.5-6) 3.73 1.91 -38.85 1 6 -1 94 434.755 5 ↓

Analogs

6453071
6453071

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Popular Name: methyl methyl

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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) 3.23 5.71 -50.09 0 5 -1 75 364.346 6 ↓

Analogs

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Popular Name: 2-chloro-N-(p-tolyl)-N-[(2,4,5-trichloro-3-thienyl)sulfonyl]acetamide 2-chloro-N-(p-tolyl)-N-[(2,4,5-t…

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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 8.16 -6.31 0 4 0 54 433.165 4 ↓

Analogs

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Popular Name: 2-bromo-N-(4-chlorophenyl)-N-[(2,5-dichloro-3-thienyl)sulfonyl]acetamide 2-bromo-N-(4-chlorophenyl)-N-[(2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P90584-2-E Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic Eukaryotes 800 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 800 0.39 Binding ≤ 1μM
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 800 0.39 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) 4.88 7.14 -5.8 0 4 0 54 463.589 4 ↓

Analogs

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Popular Name: 2,5-dichloro-N-phenyl-N-(trichloromethylsulfanyl)thiophene-3-sulfonamide 2,5-dichloro-N-phenyl-N-(trichlo…

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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) 6.47 9.24 -5.11 0 3 0 37 457.64 5 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(p-tolyl)-N-(trichloromethylsulfanyl)thiophene-3-sulfonamide 2,5-dichloro-N-(p-tolyl)-N-(tric…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.37 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.37 Binding ≤ 10μM
MAT1-1-E CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.37 Binding ≤ 10μM
P90584-2-E Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic Eukaryotes 300 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 700 0.37 Binding ≤ 1μM
CCNH_HUMAN P51946 Cyclin H, Human 700 0.37 Binding ≤ 1μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 700 0.37 Binding ≤ 1μM
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 300 0.40 Binding ≤ 1μM
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 700 0.37 Binding ≤ 10μM
CCNH_HUMAN P51946 Cyclin H, Human 700 0.37 Binding ≤ 10μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 700 0.37 Binding ≤ 10μM
P90584_PLAFA P90584 Protein Kinase Pfmrk, Plafa 300 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) 6.92 9.91 -4.97 0 3 0 37 471.667 5 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(2-cyano-3-fluoro-phenyl)thiophene-3-sulfonamide 2,5-dichloro-N-(2-cyano-3-fluoro…

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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 5.11 -34.75 0 4 -1 72 350.203 3 ↓

Analogs

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Popular Name: 3-[(2-cyano-3-fluoro-phenyl)sulfamoyl]thiophene-2-carboxylic 3-[(2-cyano-3-fluoro-phenyl)sulf…

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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) 1.93 5.15 -117.81 0 6 -2 112 324.314 4 ↓
Lo Low (pH 4.5-6) 1.93 5.08 -56.82 1 6 -1 110 325.322 4 ↓

Analogs

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Popular Name: 2-[(2,5-dichloro-3-thienyl)sulfonylamino]-6-fluoro-benzenecarbothioamide 2-[(2,5-dichloro-3-thienyl)sulfo…

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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) 3.76 4.43 -40.18 2 4 -1 74 384.286 4 ↓
Lo Low (pH 4.5-6) 3.76 3.61 -11.47 3 4 0 72 385.294 4 ↓

Analogs

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Popular Name: 4-chloro-3-[(2,5-dimethyl-3-thienyl)sulfonylamino]benzoic 4-chloro-3-[(2,5-dimethyl-3-thie…

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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) 3.25 6.18 -53.77 1 5 -1 86 344.821 4 ↓
Mid Mid (pH 6-8) 3.25 6.22 -119.93 0 5 -2 88 343.813 4 ↓

Analogs

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Popular Name: 5-chloro-2-[(2,5-dibromo-3-thienyl)sulfonylamino]benzoic 5-chloro-2-[(2,5-dibromo-3-thien…

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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) 4.85 6.14 -107.57 0 5 -2 88 473.551 4 ↓
Mid Mid (pH 6-8) 4.85 5.67 -45.45 1 5 -1 86 474.559 4 ↓

Analogs

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Popular Name: 4-chloro-2-[(2,5-dibromo-3-thienyl)sulfonylamino]benzoic 4-chloro-2-[(2,5-dibromo-3-thien…

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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) 4.85 6.15 -108.68 0 5 -2 88 473.551 4 ↓
Lo Low (pH 4.5-6) 4.85 5.68 -43.9 1 5 -1 86 474.559 4 ↓

Analogs

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Popular Name: 3-[(4-acetylphenyl)sulfamoyl]thiophene-2-carboxylic 3-[(4-acetylphenyl)sulfamoyl]thi…

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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) 2.00 5.1 -47.72 1 6 -1 103 324.359 5 ↓
Mid Mid (pH 6-8) 2.00 5.11 -123.48 0 6 -2 105 323.351 5 ↓

Analogs

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Popular Name: 3-[(4-chloro-2-fluoro-phenyl)sulfamoyl]thiophene-2-carboxylic 3-[(4-chloro-2-fluoro-phenyl)sul…

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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) 2.87 5.26 -47.78 1 5 -1 86 334.757 4 ↓
Mid Mid (pH 6-8) 2.87 5.35 -120.29 0 5 -2 88 333.749 4 ↓

Analogs

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Popular Name: 4-[(2,5-dibromo-3-thienyl)sulfonylamino]-3-methyl-benzoic 4-[(2,5-dibromo-3-thienyl)sulfon…

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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 5.68 -49.35 1 5 -1 86 454.141 4 ↓
Mid Mid (pH 6-8) 4.44 6.15 -102.08 0 5 -2 88 453.133 4 ↓

Analogs

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Popular Name: 5-bromo-4-[ethyl(phenyl)sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[ethyl(phenyl)sulfamoy…

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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) 3.66 6.83 -47 0 5 -1 78 389.272 5 ↓

Analogs

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Popular Name: 5-bromo-4-[(5-chloro-2-fluoro-phenyl)sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[(5-chloro-2-fluoro-ph…

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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) 3.81 5.42 -96.91 0 5 -2 88 412.645 4 ↓
Lo Low (pH 4.5-6) 3.81 4.97 -46.95 1 5 -1 86 413.653 4 ↓

Analogs

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Popular Name: N-methyl-3-(p-tolylsulfamoyl)thiophene-2-carboxamide N-methyl-3-(p-tolylsulfamoyl)thi…

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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) 2.17 3.5 -62.57 1 5 -1 77 309.392 4 ↓
Lo Low (pH 4.5-6) 2.17 3.03 -16.5 2 5 0 75 310.4 4 ↓

Analogs

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Popular Name: 2,5-dichloro-N-[2-(difluoromethylsulfanyl)phenyl]thiophene-3-sulfonamide 2,5-dichloro-N-[2-(difluoromethy…

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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) 4.84 5.99 -39.53 0 3 -1 48 389.277 5 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(3-fluorophenyl)thiophene-3-sulfonamide 2,5-dichloro-N-(3-fluorophenyl)t…

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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 4.65 -8.13 1 3 0 46 326.201 3 ↓

Analogs

9320616
9320616

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Popular Name: methyl methyl

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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) 3.65 5.35 -11.13 1 5 0 72 366.247 5 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(3,4-difluorophenyl)thiophene-3-sulfonamide 2,5-dichloro-N-(3,4-difluorophen…

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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) 4.15 4.7 -6.38 1 3 0 46 344.191 3 ↓

Analogs

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Popular Name: 3-bromo-2-[(2,5-dichloro-3-thienyl)sulfonylamino]benzoic 3-bromo-2-[(2,5-dichloro-3-thien…

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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) 4.70 6.29 -116.2 0 5 -2 88 429.1 4 ↓

Analogs

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Popular Name: 4-amino-2-[(2,5-dichloro-3-thienyl)sulfonylamino]benzoic 4-amino-2-[(2,5-dichloro-3-thien…

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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 3.29 -118.93 2 6 -2 114 365.219 4 ↓
Lo Low (pH 4.5-6) 2.99 1.3 -44.71 3 6 -1 112 366.227 4 ↓
Lo Low (pH 4.5-6) 2.99 3.13 -102.79 3 6 -1 116 366.227 4 ↓

Analogs

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Popular Name: 3-amino-4-[(2,5-dichloro-3-thienyl)sulfonylamino]benzoic 3-amino-4-[(2,5-dichloro-3-thien…

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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) 3.22 3.22 -103.19 2 6 -2 114 365.219 4 ↓
Lo Low (pH 4.5-6) 3.22 3.24 -49.15 3 6 -1 112 366.227 4 ↓
Lo Low (pH 4.5-6) 3.22 3.08 -74.66 3 6 -1 116 366.227 4 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]-2,5-dimethyl-thiophene-3-sulfonamide N-[3-(2-aminoethoxy)phenyl]-2,5-…

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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) 1.57 2.79 -71.44 3 5 0 85 326.443 6 ↓
Hi High (pH 8-9.5) 1.57 2.42 -46.46 2 5 -1 83 325.435 6 ↓
Mid Mid (pH 6-8) 1.57 2.76 -53.5 4 5 1 83 327.451 6 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]-2,5-dibromo-thiophene-3-sulfonamide N-[3-(2-aminoethoxy)phenyl]-2,5-…

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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 2.56 -64.64 3 5 0 85 456.181 6 ↓
Hi High (pH 8-9.5) 2.99 2.12 -41.78 2 5 -1 83 455.173 6 ↓

Analogs

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Popular Name: N-[3-(2-aminoethoxy)phenyl]-2,5-dichloro-thiophene-3-sulfonamide N-[3-(2-aminoethoxy)phenyl]-2,5-…

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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) 2.73 2.34 -65.31 3 5 0 85 367.279 6 ↓
Hi High (pH 8-9.5) 2.73 1.9 -42.47 2 5 -1 83 366.271 6 ↓

Analogs

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Popular Name: 4-[(2,5-dichloro-3-thienyl)sulfonylamino]-3-fluoro-benzoic 4-[(2,5-dichloro-3-thienyl)sulfo…

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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) 3.90 5.38 -101.31 0 5 -2 88 368.194 4 ↓

Analogs

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Popular Name: 4-[(2,5-dimethyl-3-thienyl)sulfonylamino]-3-fluoro-benzoic 4-[(2,5-dimethyl-3-thienyl)sulfo…

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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) 2.74 5.73 -103.44 0 5 -2 88 327.358 4 ↓
Mid Mid (pH 6-8) 2.74 5.67 -46 1 5 -1 86 328.366 4 ↓

Analogs

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Popular Name: 4-[(2,5-dibromo-3-thienyl)sulfonylamino]-3-fluoro-benzoic 4-[(2,5-dibromo-3-thienyl)sulfon…

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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) 4.16 5.61 -100.7 0 5 -2 88 457.096 4 ↓

Analogs

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Popular Name: methyl methyl

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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 2.59 -56.84 1 6 -1 95 360.82 6 ↓

Analogs

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Popular Name: N-[3-[(2,5-dimethyl-3-thienyl)sulfonylamino]-4-methyl-phenyl]-2-methyl-propanamide N-[3-[(2,5-dimethyl-3-thienyl)su…

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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) 3.41 6.21 -48.16 1 5 -1 77 365.5 5 ↓
Mid Mid (pH 6-8) 3.41 5.77 -15.36 2 5 0 75 366.508 5 ↓

Analogs

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Popular Name: 3-[(2,5-dimethyl-3-thienyl)sulfonylamino]-5-fluoro-4-methyl-benzamide 3-[(2,5-dimethyl-3-thienyl)sulfo…

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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 2.65 -51.38 2 5 -1 91 341.409 4 ↓
Lo Low (pH 4.5-6) 2.02 2.62 -16.35 3 5 0 89 342.417 4 ↓

Analogs

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Popular Name: N-[5-[(2,5-dimethyl-3-thienyl)sulfonylamino]-2-methyl-phenyl]acetamide N-[5-[(2,5-dimethyl-3-thienyl)su…

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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) 2.33 4.89 -58.11 1 5 -1 77 337.446 4 ↓
Mid Mid (pH 6-8) 2.33 4.78 -14.24 2 5 0 75 338.454 4 ↓

Analogs

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Popular Name: N-[4-[(2,5-dimethyl-3-thienyl)sulfonylamino]-2-methoxy-phenyl]acetamide N-[4-[(2,5-dimethyl-3-thienyl)su…

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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) 1.94 3.41 -54.22 1 6 -1 87 353.445 5 ↓
Mid Mid (pH 6-8) 1.94 3.36 -16.46 2 6 0 85 354.453 5 ↓

Analogs

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Popular Name: 2-[4-[(2,5-dimethyl-3-thienyl)sulfonylamino]phenyl]-N,N-dimethyl-acetamide 2-[4-[(2,5-dimethyl-3-thienyl)su…

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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 6.01 -56.82 0 5 -1 69 351.473 5 ↓
Mid Mid (pH 6-8) 1.82 5.98 -16.33 1 5 0 66 352.481 5 ↓

Analogs

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Popular Name: 5-[(2,5-dichloro-3-thienyl)sulfonylamino]-2,4-difluoro-benzoic 5-[(2,5-dichloro-3-thienyl)sulfo…

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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) 3.65 5.39 -98.48 0 5 -2 88 386.184 4 ↓

Analogs

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Popular Name: 2,5-dichloro-N-(3-hydroxyphenyl)-N-methyl-thiophene-3-sulfonamide 2,5-dichloro-N-(3-hydroxyphenyl)…

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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) 3.64 2.88 -8.12 1 4 0 58 338.237 3 ↓
Hi High (pH 8-9.5) 3.64 3.64 -44.86 0 4 -1 60 337.229 3 ↓

Analogs

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Popular Name: 5-bromo-4-[(3-fluoro-4-hydroxy-phenyl)sulfamoyl]thiophene-2-carboxylic 5-bromo-4-[(3-fluoro-4-hydroxy-p…

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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 2.03 -97.63 1 6 -2 109 394.199 4 ↓
Lo Low (pH 4.5-6) 2.91 2 -52.53 2 6 -1 107 395.207 4 ↓

Analogs

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Popular Name: 4-[(3-fluoro-4-hydroxy-phenyl)sulfamoyl]thiophene-2-carboxylic 4-[(3-fluoro-4-hydroxy-phenyl)su…

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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) 1.98 1.28 -101.17 1 6 -2 109 315.303 4 ↓
Mid Mid (pH 6-8) 1.98 1.25 -50.69 2 6 -1 107 316.311 4 ↓

Parameters Provided:

ring.id = 9963
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 = 9963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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