UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]-2-[4-(trifluoromethyl)phenoxy]pyrimidine 4-[5-(4-fluorophenyl)-3-(4-piper…

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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 215 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 215 0.27 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 215 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) 4.25 11.08 -63.19 2 6 1 69 484.477 6 ↓
Mid Mid (pH 6-8) 4.25 11.73 -122.08 3 6 2 71 485.485 6 ↓

Analogs

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Popular Name: 2-(3,4-dichlorophenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(3,4-dichlorophenoxy)-4-[5-(4-…

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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 165 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 165 0.29 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 165 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) 4.64 11.05 -63.61 2 6 1 69 485.37 5 ↓
Mid Mid (pH 6-8) 4.64 11.69 -121.94 3 6 2 71 486.378 5 ↓

Analogs

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Popular Name: 2-(2,3-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(2,3-dimethylphenoxy)-4-[5-(4-…

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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 15 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 15.2 0.33 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 15.2 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 11.48 -64.67 2 6 1 69 444.534 5 ↓
Mid Mid (pH 6-8) 4.16 11.77 -121.12 3 6 2 71 445.542 5 ↓

Analogs

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Popular Name: 2-(3,4-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(3,4-dimethylphenoxy)-4-[5-(4-…

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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 22 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21.6 0.33 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 21.6 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) 4.18 11.67 -64.74 2 6 1 69 444.534 5 ↓
Mid Mid (pH 6-8) 4.18 11.94 -121 3 6 2 71 445.542 5 ↓

Analogs

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Popular Name: 3-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxy-N,N-dimethyl-benzamide 3-[4-[5-(4-fluorophenyl)-3-(4-pi…

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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 312 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 312 0.25 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 312 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) 2.30 10.2 -71.1 2 8 1 90 487.559 6 ↓
Mid Mid (pH 6-8) 2.30 10.53 -125.56 3 8 2 91 488.567 6 ↓

Analogs

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Popular Name: 4-[4-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxyphenyl]butanoic 4-[4-[4-[5-(4-fluorophenyl)-3-(4…

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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 174 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 174 0.26 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 174 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) 3.57 13.37 -100.83 2 8 0 110 501.562 9 ↓
Mid Mid (pH 6-8) 3.57 13.65 -150.82 3 8 1 111 502.57 9 ↓

Analogs

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Popular Name: 2-(4-ethylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(4-ethylphenoxy)-4-[5-(4-fluor…

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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 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7.4 0.34 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 7.4 0.34 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 11.87 -64.16 2 6 1 69 444.534 6 ↓
Mid Mid (pH 6-8) 4.27 12.16 -120.62 3 6 2 71 445.542 6 ↓

Analogs

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Popular Name: 2-[4-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetic 2-[4-[4-[5-(4-fluorophenyl)-3-(4…

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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 119 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 119 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 119 0.28 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) 2.78 11.78 -98.71 2 8 0 110 473.508 7 ↓
Mid Mid (pH 6-8) 2.78 12.07 -148.67 3 8 1 111 474.516 7 ↓

Analogs

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Popular Name: 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]-2-(4-isopropylphenoxy)pyrimidine 4-[5-(4-fluorophenyl)-3-(4-piper…

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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 41 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 41 0.30 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 41 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) 4.87 12.36 -64.01 2 6 1 69 458.561 6 ↓
Mid Mid (pH 6-8) 4.87 12.65 -120.48 3 6 2 71 459.569 6 ↓

Analogs

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Popular Name: 3-[4-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxyphenyl]propanoic 3-[4-[4-[5-(4-fluorophenyl)-3-(4…

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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 85 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 85.4 0.27 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 85.4 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) 3.30 12.59 -97.7 2 8 0 110 487.535 8 ↓
Mid Mid (pH 6-8) 3.30 12.87 -148.74 3 8 1 111 488.543 8 ↓

Analogs

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Popular Name: 2-(4-tert-butylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(4-tert-butylphenoxy)-4-[5-(4-…

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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 79 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 79 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 79 0.28 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) 5.06 12.76 -63.99 2 6 1 69 472.588 6 ↓
Mid Mid (pH 6-8) 5.06 13.04 -120.43 3 6 2 71 473.596 6 ↓

Analogs

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Popular Name: 2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(3,5-dimethylphenoxy)-4-[5-(4-…

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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 41 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 41 0.31 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 41 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) 4.18 11.78 -64.72 2 6 1 69 444.534 5 ↓
Mid Mid (pH 6-8) 4.18 12.06 -121.11 3 6 2 71 445.542 5 ↓

Analogs

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Popular Name: 3-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxybenzamide 3-[4-[5-(4-fluorophenyl)-3-(4-pi…

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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 56 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 56 0.30 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 56 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) 2.15 7.21 -69.62 4 8 1 113 459.505 6 ↓
Mid Mid (pH 6-8) 2.15 7.51 -124.7 5 8 2 114 460.513 6 ↓

Analogs

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Popular Name: 4-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxybenzoic 4-[4-[5-(4-fluorophenyl)-3-(4-pi…

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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 82 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 82 0.29 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 82 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) 3.27 10.64 -96.71 2 8 0 110 459.481 6 ↓
Mid Mid (pH 6-8) 3.27 11.29 -150 3 8 1 111 460.489 6 ↓

Analogs

34574856
34574856

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Popular Name: 2-(3,5-difluorophenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(3,5-difluorophenoxy)-4-[5-(4-…

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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 209 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 209 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 209 0.28 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) 3.61 10.22 -62.42 2 6 1 69 452.46 5 ↓
Mid Mid (pH 6-8) 3.61 10.86 -121.38 3 6 2 71 453.468 5 ↓

Analogs

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Popular Name: 2-(4-chlorophenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(4-chlorophenoxy)-4-[5-(4-fluo…

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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 114 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 114 0.30 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 114 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) 4.03 10.59 -62.72 2 6 1 69 450.925 5 ↓
Mid Mid (pH 6-8) 4.03 11.24 -121.05 3 6 2 71 451.933 5 ↓

Analogs

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Popular Name: 4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]-2-(4-methylphenoxy)pyrimidine 4-[5-(4-fluorophenyl)-3-(4-piper…

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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 19 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 19 0.34 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 19 0.34 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) 3.80 11.12 -64.45 2 6 1 69 430.507 5 ↓
Mid Mid (pH 6-8) 3.80 11.39 -120.85 3 6 2 71 431.515 5 ↓

Analogs

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Popular Name: 3-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxy-N-methyl-benzamide 3-[4-[5-(4-fluorophenyl)-3-(4-pi…

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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 75 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 75 0.28 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 75 0.28 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) 2.52 8.71 -69.62 3 8 1 99 473.532 6 ↓
Mid Mid (pH 6-8) 2.52 8.99 -124.58 4 8 2 100 474.54 6 ↓

Analogs

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Popular Name: 3-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxy-N-isopropyl-benzamide 3-[4-[5-(4-fluorophenyl)-3-(4-pi…

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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 189 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 189 0.25 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 189 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) 3.20 10.38 -68.83 3 8 1 99 501.586 7 ↓
Mid Mid (pH 6-8) 3.20 10.66 -123.75 4 8 2 100 502.594 7 ↓

Analogs

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Popular Name: N-[2-[4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidin-2-yl]oxyphenyl]propanamide N-[2-[4-[5-(4-fluorophenyl)-3-(4…

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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 151 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 151 0.27 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 151 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) 3.36 10.16 -66.89 3 8 1 99 487.559 7 ↓
Mid Mid (pH 6-8) 3.36 10.48 -126.57 4 8 2 100 488.567 7 ↓

Analogs

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Popular Name: 2-(2,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-(4-piperidyl)imidazol-4-yl]pyrimidine 2-(2,5-dimethylphenoxy)-4-[5-(4-…

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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 11 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 10.7 0.34 Binding ≤ 1μM
MK14_HUMAN Q16539 MAP Kinase P38 Alpha, Human 10.7 0.34 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 11.6 -64.59 2 6 1 69 444.534 5 ↓
Mid Mid (pH 6-8) 4.18 11.89 -120.98 3 6 2 71 445.542 5 ↓

Parameters Provided:

ring.id = 62183
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 = 62183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=62183&filter.purchasability=annotated

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