UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

8587504
8587504
15834150
15834150
15834153
15834153
15834262
15834262
15834265
15834265

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Popular Name: dimethyl-(3-nitrophenyl)-phenyl-BLAHdione dimethyl-(3-nitrophenyl)-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.23 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) 4.21 12.85 -20.8 1 9 0 107 479.496 3 ↓

Analogs

15834150
15834150
15834153
15834153
15834262
15834262
15834265
15834265
8587503
8587503

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Popular Name: dimethyl-(3-nitrophenyl)-phenyl-BLAHdione dimethyl-(3-nitrophenyl)-phenyl-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.23 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) 4.21 12.85 -20.73 1 9 0 107 479.496 3 ↓

Analogs

8587541
8587541
21524894
21524894
21524896
21524896
21524927
21524927
8587515
8587515

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Popular Name: tetramethyl-(5-methyl-2-furyl)-phenyl-BLAHdione tetramethyl-(5-methyl-2-furyl)-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.24 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) 4.76 12.62 -12.98 1 7 0 74 466.541 2 ↓

Analogs

21524894
21524894
21524896
21524896
21524927
21524927
8587540
8587540

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Popular Name: tetramethyl-(5-methyl-2-furyl)-phenyl-BLAHdione tetramethyl-(5-methyl-2-furyl)-p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.24 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) 4.76 12.66 -14.76 1 7 0 74 466.541 2 ↓

Analogs

8587516
8587516
8587540
8587540
8587541
8587541
21524894
21524894
21524896
21524896

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Popular Name: PPQ 102 PPQ 102

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.30 Binding ≤ 10μM
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.28 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) 3.75 11.43 -13.11 1 7 0 74 438.487 2 ↓

Analogs

8587540
8587540
8587541
8587541
21524894
21524894
21524896
21524896
21524911
21524911

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Popular Name: PPQ 102 PPQ 102

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.30 Binding ≤ 10μM
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.28 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) 3.75 11.46 -14.76 1 7 0 74 438.487 2 ↓

Analogs

15834353
15834353

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Popular Name: dimethyl-(3-nitrophenyl)-(o-tolyl)BLAHdione dimethyl-(3-nitrophenyl)-(o-toly…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 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) 4.61 13.34 -16.63 1 9 0 107 493.523 3 ↓

Analogs

15834349
15834349

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Popular Name: dimethyl-(3-nitrophenyl)-(o-tolyl)BLAHdione dimethyl-(3-nitrophenyl)-(o-toly…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 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) 4.61 13.32 -15.74 1 9 0 107 493.523 3 ↓

Analogs

15859009
15859009

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Popular Name: (3-chlorophenyl)-(2-fluorophenyl)-dimethyl-BLAHdione (3-chlorophenyl)-(2-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 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) 5.04 12.69 -15.12 1 6 0 61 486.934 2 ↓

Analogs

15859008
15859008

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Popular Name: (3-chlorophenyl)-(2-fluorophenyl)-dimethyl-BLAHdione (3-chlorophenyl)-(2-fluorophenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 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) 5.04 12.76 -15.42 1 6 0 61 486.934 2 ↓

Analogs

15834253
15834253
20898541
20898541
20898543
20898543
15834144
15834144

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Popular Name: (2-fluorophenyl)-dimethyl-(m-tolyl)BLAHdione (2-fluorophenyl)-dimethyl-(m-tol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 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) 4.81 13.26 -11.3 1 6 0 61 466.516 2 ↓

Analogs

20898541
20898541
20898543
20898543
15834144
15834144

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Popular Name: (2-fluorophenyl)-dimethyl-(m-tolyl)BLAHdione (2-fluorophenyl)-dimethyl-(m-tol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.22 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) 4.81 13.12 -11.04 1 6 0 61 466.516 2 ↓

Analogs

15834312
15834312
21659065
21659065
21659067
21659067

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Popular Name: (3-methoxyphenyl)-dimethyl-(o-tolyl)BLAHdione (3-methoxyphenyl)-dimethyl-(o-to…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 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) 4.71 11.97 -14.09 1 7 0 70 478.552 3 ↓

Analogs

21659065
21659065
21659067
21659067
15834309
15834309

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Popular Name: (3-methoxyphenyl)-dimethyl-(o-tolyl)BLAHdione (3-methoxyphenyl)-dimethyl-(o-to…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.21 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) 4.71 11.95 -16.01 1 7 0 70 478.552 3 ↓

Analogs

15834300
15834300
15834366
15834366
15834369
15834369
15834285
15834285

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Popular Name: dimethyl-(m-tolyl)-(o-tolyl)BLAHdione dimethyl-(m-tolyl)-(o-tolyl)BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.22 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) 5.10 13.32 -13.31 1 6 0 61 462.553 2 ↓

Analogs

15834366
15834366
15834369
15834369
15834285
15834285

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-(m-tolyl)-(o-tolyl)BLAHdione dimethyl-(m-tolyl)-(o-tolyl)BLAH…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.22 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) 5.10 13.3 -13.66 1 6 0 61 462.553 2 ↓

Analogs

15834288
15834288
15834291
15834291
15834294
15834294
15834297
15834297
15834300
15834300

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Popular Name: dimethyl-(o-tolyl)-phenyl-BLAHdione dimethyl-(o-tolyl)-phenyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.22 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) 4.67 12.67 -13.49 1 6 0 61 448.526 2 ↓

Analogs

15834291
15834291
15834294
15834294
15834297
15834297
15834300
15834300
15834366
15834366

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Popular Name: dimethyl-(o-tolyl)-phenyl-BLAHdione dimethyl-(o-tolyl)-phenyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.22 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) 4.67 12.64 -13.58 1 6 0 61 448.526 2 ↓

Analogs

15834247
15834247
21658974
21658974
21658976
21658976
15834138
15834138

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Popular Name: (3-fluorophenyl)-dimethyl-(m-tolyl)BLAHdione (3-fluorophenyl)-dimethyl-(m-tol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.20 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) 4.84 12.83 -13.29 1 6 0 61 466.516 2 ↓

Analogs

21658974
21658974
21658976
21658976
15834138
15834138

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Popular Name: (3-fluorophenyl)-dimethyl-(m-tolyl)BLAHdione (3-fluorophenyl)-dimethyl-(m-tol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 8000 0.20 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) 4.84 12.78 -12.94 1 6 0 61 466.516 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: GlyH-101 GlyH-101

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 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) 5.02 4.26 -16.77 4 6 0 94 493.155 5 ↓
Hi High (pH 8-9.5) 5.02 5.8 -119.56 2 6 -2 100 491.139 5 ↓
Mid Mid (pH 6-8) 5.02 5.03 -51.42 3 6 -1 97 492.147 5 ↓

Analogs

8587515
8587515

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Popular Name: dimethyl-(5-methyl-2-furyl)-(m-tolyl)BLAHdione dimethyl-(5-methyl-2-furyl)-(m-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.25 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) 4.18 12.15 -14.29 1 7 0 74 452.514 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-(5-methyl-2-furyl)-(m-tolyl)BLAHdione dimethyl-(5-methyl-2-furyl)-(m-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 700 0.25 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) 4.18 12.16 -14.35 1 7 0 74 452.514 2 ↓

Analogs

8587540
8587540

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Popular Name: dimethyl-(5-methyl-2-furyl)-(o-tolyl)BLAHdione dimethyl-(5-methyl-2-furyl)-(o-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.25 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) 4.15 12.15 -14.38 1 7 0 74 452.514 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl-(5-methyl-2-furyl)-(o-tolyl)BLAHdione dimethyl-(5-methyl-2-furyl)-(o-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 800 0.25 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) 4.15 12.17 -14.52 1 7 0 74 452.514 2 ↓

Analogs

15859029
15859029

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Popular Name: (2-fluorophenyl)-tetramethyl-(5-methyl-2-furyl)BLAHdione (2-fluorophenyl)-tetramethyl-(5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 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 12.82 -17.81 1 7 0 74 484.531 2 ↓

Analogs

15859028
15859028

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Popular Name: (2-fluorophenyl)-tetramethyl-(5-methyl-2-furyl)BLAHdione (2-fluorophenyl)-tetramethyl-(5-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 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 12.8 -15.6 1 7 0 74 484.531 2 ↓

Analogs

15834180
15834180

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Popular Name: (2,3-difluorophenyl)-dimethyl-phenyl-BLAHdione (2,3-difluorophenyl)-dimethyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.24 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) 4.50 12.57 -11.92 1 6 0 61 470.479 2 ↓

Analogs

15834180
15834180

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Popular Name: (2,3-difluorophenyl)-dimethyl-phenyl-BLAHdione (2,3-difluorophenyl)-dimethyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.24 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) 4.50 12.56 -11.96 1 6 0 61 470.479 2 ↓

Analogs

20898558
20898558
21658992
21658992
21658994
21658994
20898520
20898520

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Popular Name: (4-hydroxyphenyl)-tetramethyl-phenyl-BLAHdione (4-hydroxyphenyl)-tetramethyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 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) 4.81 10.58 -18.65 2 7 0 81 478.552 2 ↓

Analogs

21658992
21658992
21658994
21658994
20898557
20898557

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxyphenyl)-tetramethyl-phenyl-BLAHdione (4-hydroxyphenyl)-tetramethyl-ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.23 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) 4.81 10.58 -19.24 2 7 0 81 478.552 2 ↓

Analogs

21658956
21658956
15834111
15834111

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Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.23 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) 4.30 11.42 -14.98 1 7 0 70 464.525 3 ↓

Analogs

21658954
21658954

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Popular Name: (3-methoxyphenyl)-dimethyl-phenyl-BLAHdione (3-methoxyphenyl)-dimethyl-pheny…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.23 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) 4.30 11.42 -16.88 1 7 0 70 464.525 3 ↓

Analogs

20898543
20898543
15834144
15834144

Draw Identity 99% 90% 80% 70%

Popular Name: (2-fluorophenyl)-dimethyl-phenyl-BLAHdione (2-fluorophenyl)-dimethyl-phenyl…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.23 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) 4.39 12.5 -12.1 1 6 0 61 452.489 2 ↓

Analogs

20898541
20898541

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Popular Name: (2-fluorophenyl)-dimethyl-phenyl-BLAHdione (2-fluorophenyl)-dimethyl-phenyl…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.23 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) 4.39 12.49 -12.04 1 6 0 61 452.489 2 ↓

Analogs

21658943
21658943
21658978
21658978
21658980
21658980
8587472
8587472

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Popular Name: dimethyl-diphenyl-BLAHdione dimethyl-diphenyl-BLAHdione

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 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) 4.27 12.09 -14.58 1 6 0 61 434.499 2 ↓

Analogs

21658978
21658978
21658980
21658980
21658941
21658941

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Popular Name: dimethyl-diphenyl-BLAHdione dimethyl-diphenyl-BLAHdione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.24 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) 4.27 12.11 -14.24 1 6 0 61 434.499 2 ↓

Analogs

20898522
20898522
20898557
20898557
20898558
20898558
20898599
20898599
20898600
20898600

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Popular Name: (4-hydroxyphenyl)-dimethyl-phenyl-BLAHdione (4-hydroxyphenyl)-dimethyl-pheny…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.22 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) 3.79 9.23 -18.99 2 7 0 81 450.498 2 ↓

Analogs

20898557
20898557
20898558
20898558
20898599
20898599
20898600
20898600
21658992
21658992

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxyphenyl)-dimethyl-phenyl-BLAHdione (4-hydroxyphenyl)-dimethyl-pheny…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 4500 0.22 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) 3.79 9.24 -18.45 2 7 0 81 450.498 2 ↓

Analogs

21659039
21659039
21658992
21658992

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxyphenyl)-dimethyl-(m-tolyl)BLAHdione (4-hydroxyphenyl)-dimethyl-(m-to…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.23 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) 4.22 9.92 -18.77 2 7 0 81 464.525 2 ↓

Analogs

21658992
21658992

Draw Identity 99% 90% 80% 70%

Popular Name: (4-hydroxyphenyl)-dimethyl-(m-tolyl)BLAHdione (4-hydroxyphenyl)-dimethyl-(m-to…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.23 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) 4.22 9.93 -17.75 2 7 0 81 464.525 2 ↓

Analogs

15834212
15834212
20898596
20898596
20898598
20898598
20898610
20898610
21658954
21658954

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-dimethyl-(m-tolyl)BLAHdione (3-methoxyphenyl)-dimethyl-(m-to…

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.22 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) 4.73 12.07 -13.93 1 7 0 70 478.552 3 ↓

Analogs

20898596
20898596
20898598
20898598
20898610
20898610
21658954
21658954
21658956
21658956

Draw Identity 99% 90% 80% 70%

Popular Name: (3-methoxyphenyl)-dimethyl-(m-tolyl)BLAHdione (3-methoxyphenyl)-dimethyl-(m-to…

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.22 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) 4.73 12.02 -16.01 1 7 0 70 478.552 3 ↓

Analogs

21659242
21659242

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Popular Name: (2-fluorophenyl)-(3-methoxyphenyl)-dimethyl-BLAHdione (2-fluorophenyl)-(3-methoxypheny…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 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) 4.42 11.56 -17.82 1 7 0 70 482.515 3 ↓

Analogs

21659241
21659241

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Popular Name: (2-fluorophenyl)-(3-methoxyphenyl)-dimethyl-BLAHdione (2-fluorophenyl)-(3-methoxypheny…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2000 0.22 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) 4.42 11.56 -19.55 1 7 0 70 482.515 3 ↓

Analogs

5371140
5371140
5371160
5371160
5371197
5371197
5371213
5371213
5371231
5371231

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Popular Name: 4-[(Z)-[3-(2,3-dimethylphenyl)-4-keto-2-thioxo-thiazolidin-5-ylidene]methyl]benzoate 4-[(Z)-[3-(2,3-dimethylphenyl)-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 7000 0.29 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) 4.09 0.39 -52.9 0 4 -1 62 368.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-Oxo-2-thioxo-3-(3-trifluoromethyl-phenyl)-thiazolidin-(5Z)-ylidenemethyl]-benzoic acid 4-[4-Oxo-2-thioxo-3-(3-trifluoro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 380 0.33 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) 4.16 1.66 -52.64 0 4 -1 62 408.402 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-5-(4-(1H-tetrazol-5-yl)benzylidene)-2-thioxo-3-(3-(trifluoromethyl)phenyl)thiazolidin-4-one (Z)-5-(4-(1H-tetrazol-5-yl)benzy…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 760 0.30 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) 3.68 9.66 -43.2 0 6 -1 75 432.432 4 ↓
Lo Low (pH 4.5-6) 3.68 9.8 -19.59 1 6 0 76 433.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-({4-oxo-2-thioxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene}methyl)phenoxy]acetic acid [4-({4-oxo-2-thioxo-3-[3-(triflu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 2600 0.27 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) 3.55 11.22 -51.59 0 5 -1 71 438.428 6 ↓

Analogs

39857053
39857053
39857054
39857054
39860719
39860719
39860721
39860721
39860722
39860722

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-thiazolidin-5-ylidene]methyl]benzoic 4-[[2,4-dioxo-3-[3-(trifluoromet…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CFTR-1-E Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.30 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) 3.82 3.07 -52.99 0 5 -1 79 392.334 4 ↓

Parameters Provided:

annotation.name = CFTR_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'CFTR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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