UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [5-amino-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]-(2-methoxyphenyl)methanone [5-amino-3-methylsulfanyl-1-(2,4…

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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) 5.69 11.17 -11.59 2 5 0 70 442.755 5 ↓

Analogs

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Popular Name: (2-chlorophenyl)-[3-methyl-5-(methylamino)-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (2-chlorophenyl)-[3-methyl-5-(me…

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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) 6.19 11.34 -9.38 1 4 0 47 429.134 4 ↓

Analogs

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Popular Name: (2-chlorophenyl)-[5-(dimethylamino)-3-methyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone (2-chlorophenyl)-[5-(dimethylami…

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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) 6.43 13.1 -8.63 0 4 0 38 443.161 4 ↓

Analogs

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Popular Name: [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-propyl-pyrazol-4-yl]-(2,5-dimethylphenyl)metha [5-amino-1-[2,6-dichloro-4-(trif…

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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) 7.30 13.45 -7.11 2 4 0 61 470.322 6 ↓

Analogs

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Popular Name: [1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-methylsulfanyl-pyrazol-4-yl]-(m-tolyl)methano [1-[2,6-dichloro-4-(trifluoromet…

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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) 6.94 13.33 -8.87 0 3 0 35 459.32 5 ↓

Analogs

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Popular Name: [5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-pyrazol-4-yl]-[5-(3-hydroxyprop [5-amino-1-[2,6-dichloro-4-(trif…

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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) 6.34 10.45 -9.81 3 5 0 81 518.388 8 ↓

Analogs

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Popular Name: 2-[2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[2-(1-phenylpyrazole-4-carbony…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.37 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 5350 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 510 0.37 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 510 0.37 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 5350 0.31 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) 2.30 10.12 -56.07 0 6 -1 84 321.312 6 ↓

Analogs

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Popular Name: 2-[4-bromo-2-[1-(2-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic 2-[4-bromo-2-[1-(2-bromophenyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 12 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.9 0.47 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.9 0.47 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 12 0.43 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) 4.06 11.59 -52.76 0 6 -1 84 479.104 6 ↓

Analogs

34662655
34662655

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Popular Name: 2-[4-bromo-2-[1-(3-bromophenyl)pyrazole-4-carbonyl]phenoxy]acetic 2-[4-bromo-2-[1-(3-bromophenyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.46 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 31 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 3.4 0.46 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 3.4 0.46 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 31 0.40 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) 4.08 11.35 -50.06 0 6 -1 84 479.104 6 ↓

Analogs

34662655
34662655

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Popular Name: 2-[4-bromo-2-[1-(4-chlorophenyl)pyrazole-4-carbonyl]phenoxy]acetic 2-[4-bromo-2-[1-(4-chlorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.5 0.48 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1.5 0.48 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 17 0.42 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) 3.76 11.25 -49.05 0 6 -1 84 434.653 6 ↓

Analogs

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Popular Name: 2-[4-nitro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[4-nitro-2-(1-phenylpyrazole-4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.38 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 236 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 47 0.38 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 47 0.38 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 236 0.34 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) 2.23 10.82 -50.31 0 9 -1 130 366.309 7 ↓

Analogs

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Popular Name: 2-[4-fluoro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[4-fluoro-2-(1-phenylpyrazole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 108 0.39 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 1320 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 108 0.39 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 108 0.39 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 1320 0.33 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) 2.44 10.18 -52.07 0 6 -1 84 339.302 6 ↓

Analogs

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Popular Name: 2-[4-chloro-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[4-chloro-2-(1-phenylpyrazole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.44 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 185 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 15 0.44 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 15 0.44 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 185 0.38 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) 2.95 10.63 -52.01 0 6 -1 84 355.757 6 ↓

Analogs

34662655
34662655

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Popular Name: 2-[4-bromo-2-[1-(4-methoxyphenyl)pyrazole-4-carbonyl]phenoxy]acetic 2-[4-bromo-2-[1-(4-methoxyphenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.44 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 53 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 3.6 0.44 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 3.6 0.44 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 53 0.38 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) 3.14 10.03 -51.41 0 7 -1 93 430.234 7 ↓

Analogs

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Popular Name: 2-[4-methyl-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[4-methyl-2-(1-phenylpyrazole-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.41 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 587 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 48 0.41 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 48 0.41 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 587 0.35 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) 2.72 10.79 -55.63 0 6 -1 84 335.339 6 ↓

Analogs

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Popular Name: 2-[4-methoxy-2-(1-phenylpyrazole-4-carbonyl)phenoxy]acetic 2-[4-methoxy-2-(1-phenylpyrazole…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 151 0.37 Binding ≤ 10μM
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 151 0.37 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 151 0.37 Binding ≤ 10μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 4200 0.29 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) 2.33 9.41 -55.08 0 7 -1 93 351.338 7 ↓

Analogs

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Popular Name: N,N-diethyl-4-[4-(2-hydroxy-5-methoxy-benzoyl)pyrazol-1-yl]-3-nitro-benzenesulfonamide N,N-diethyl-4-[4-(2-hydroxy-5-me…

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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 6.6 -20.35 1 11 0 148 474.495 9 ↓

Analogs

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Popular Name: N,N-diethyl-2-[4-(5-fluoro-2-hydroxy-benzoyl)pyrazol-1-yl]-5-nitro-benzenesulfonamide N,N-diethyl-2-[4-(5-fluoro-2-hyd…

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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) 3.29 7.78 -19.25 1 10 0 138 462.459 8 ↓

Analogs

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Popular Name: 3-[4-(5-fluoro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 3-[4-(5-fluoro-2-hydroxy-benzoyl…

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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 6.13 -58.32 1 6 -1 95 325.275 4 ↓

Analogs

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Popular Name: 3-[4-(5-chloro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 3-[4-(5-chloro-2-hydroxy-benzoyl…

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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) 3.74 6.59 -57.9 1 6 -1 95 341.73 4 ↓

Analogs

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Popular Name: 3-[4-(5-bromo-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 3-[4-(5-bromo-2-hydroxy-benzoyl)…

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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) 3.87 6.68 -57.83 1 6 -1 95 386.181 4 ↓

Analogs

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Popular Name: 3-[4-(2-hydroxy-5-methyl-benzoyl)pyrazol-1-yl]benzoic 3-[4-(2-hydroxy-5-methyl-benzoyl…

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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) 3.51 6.73 -58.48 1 6 -1 95 321.312 4 ↓

Analogs

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Popular Name: 3-[4-(3,5-dichloro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 3-[4-(3,5-dichloro-2-hydroxy-ben…

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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) 4.14 7.13 -56.83 1 6 -1 95 376.175 4 ↓

Analogs

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Popular Name: 2-chloro-5-[4-(2-hydroxybenzoyl)pyrazol-1-yl]benzoic 2-chloro-5-[4-(2-hydroxybenzoyl)…

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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 6.46 -57.92 1 6 -1 95 341.73 4 ↓

Analogs

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Popular Name: 2-chloro-5-[4-(5-fluoro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 2-chloro-5-[4-(5-fluoro-2-hydrox…

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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) 3.51 6.52 -57.63 1 6 -1 95 359.72 4 ↓

Analogs

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Popular Name: 2-chloro-5-[4-(5-chloro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 2-chloro-5-[4-(5-chloro-2-hydrox…

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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 6.99 -57.19 1 6 -1 95 376.175 4 ↓

Analogs

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Popular Name: 5-[4-(5-bromo-2-hydroxy-benzoyl)pyrazol-1-yl]-2-chloro-benzoic 5-[4-(5-bromo-2-hydroxy-benzoyl)…

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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 7.08 -57.1 1 6 -1 95 420.626 4 ↓

Analogs

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Popular Name: 2-chloro-5-[4-(2-hydroxy-5-methyl-benzoyl)pyrazol-1-yl]benzoic 2-chloro-5-[4-(2-hydroxy-5-methy…

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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) 3.80 7.13 -57.72 1 6 -1 95 355.757 4 ↓

Analogs

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Popular Name: 2-chloro-5-[4-(3,5-dichloro-2-hydroxy-benzoyl)pyrazol-1-yl]benzoic 2-chloro-5-[4-(3,5-dichloro-2-hy…

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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) 4.43 7.53 -56.14 1 6 -1 95 410.62 4 ↓

Analogs

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Popular Name: 4-benzoyl-2-phenyl-pyrazole-3-carbonitrile 4-benzoyl-2-phenyl-pyrazole-3-ca…

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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) 3.04 8.88 -11.15 0 4 0 59 273.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(o-tolyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(o-tolyl)pyrazol-4-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1080 0.40 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1080 0.40 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 510 0.42 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) 3.26 8.88 -8.89 2 4 0 61 277.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(3-nitrophenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(3-nitrophenyl)pyrazo…

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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) 2.80 8.69 -13.86 2 7 0 107 308.297 4 ↓

Analogs

44672028
44672028
44672036
44672036

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1100 0.40 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1100 0.40 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 100 0.47 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) 2.82 8.08 -8.22 2 4 0 61 281.29 3 ↓

Analogs

44672028
44672028

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(3-fluorophenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(3-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 6700 0.34 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1590 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 6700 0.34 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1590 0.39 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) 3.00 8.09 -9.89 2 4 0 61 281.29 3 ↓

Analogs

36375777
36375777

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(2-fluorophenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(2-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2860 0.37 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 560 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2860 0.37 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 560 0.42 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) 2.98 8.1 -11.77 2 4 0 61 281.29 3 ↓

Analogs

44672036
44672036

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-methoxyphenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(4-methoxyphenyl)pyra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 7060 0.33 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 640 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7060 0.33 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 640 0.39 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) 2.71 7.31 -9.46 2 5 0 70 293.326 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(2-methoxyphenyl)pyrazol-4-yl]-phenyl-methanone [5-amino-1-(2-methoxyphenyl)pyra…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 8380 0.32 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 530 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 8380 0.32 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 530 0.40 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) 2.87 7.41 -11.49 2 5 0 70 293.326 4 ↓

Analogs

44672028
44672028

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(2-aminoethyl)phenyl]-[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]methanone [3-(2-aminoethyl)phenyl]-[5-amin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2440 0.33 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2440 0.33 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 520 0.37 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.77 6.91 -50.74 5 5 1 89 325.367 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile 3-[5-amino-1-(4-fluorophenyl)pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4760 0.32 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2780 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 4760 0.32 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2780 0.34 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) 2.55 8.47 -11.99 2 5 0 85 306.3 3 ↓

Analogs

44672028
44672028

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]benzonitrile 4-[5-amino-1-(4-fluorophenyl)pyr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 8380 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 8380 0.31 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) 2.57 8.47 -10.18 2 5 0 85 306.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 4040 0.30 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 4040 0.30 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 210 0.37 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) 2.36 6.89 -13.06 3 5 0 81 335.338 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-dimethylaminoprop-1-ynyl)phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 2280 0.29 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 2280 0.29 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 150 0.35 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) 3.02 11.64 -42.72 3 5 1 65 363.416 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-hydroxyethyl)phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 850 0.35 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 690 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 850 0.35 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 850 0.35 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 190 0.39 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) 2.34 6.2 -9.93 3 5 0 81 325.343 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[3-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]phenyl]ethanesulfonamide 2-[3-[5-amino-1-(4-fluorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1250 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 510 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1250 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 3600 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) 1.76 4.52 -18.43 4 7 0 121 388.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(2-methylsulfonylethyl)phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 790 0.32 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 790 0.32 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 790 0.32 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 220 0.35 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) 2.37 7.09 -18.31 2 6 0 95 387.436 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-(3-hydroxy-3-methyl-butyl)phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 590 0.32 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 920 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 590 0.32 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 590 0.32 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 6590 0.27 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) 3.67 8.3 -10.57 3 5 0 81 367.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(1R)-1,2-dihydroxyethyl]phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 3500 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1200 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 3.29 -12.39 4 6 0 101 341.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(1S)-1,2-dihydroxyethyl]phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 3500 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 3500 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1200 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 3.26 -12.62 4 6 0 101 341.342 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[1,2-dihydroxy-1-(hydroxymethyl)ethyl]phenyl]methanone [5-amino-1-(4-fluorophenyl)pyraz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 9540 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 9540 0.26 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) 0.92 0.82 -12.56 5 7 0 122 371.368 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-(5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl)(3-(2,3-dihydroxypropoxy)phenyl)methanone (R)-(5-Amino-1-(4-fluorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.31 Binding ≤ 10μM
MK14-1-E MAP Kinase P38 Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 760 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 1200 0.31 Binding ≤ 10μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 200 0.35 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.57 3.06 -16.52 4 7 0 111 371.368 7 ↓

Parameters Provided:

ring.id = 14455
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 = 14455 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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