UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzenecarbothioamide 4-[(2-oxo-1,3-benzoxazol-3-yl)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) 2.64 7.67 -20.01 2 4 0 61 284.34 3 ↓

Analogs

6563510
6563510

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Popular Name: 3-[(4-isopropylphenyl)methyl]-1,3-benzoxazol-2-one 3-[(4-isopropylphenyl)methyl]-1,…

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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) 4.35 10.39 -11.12 0 3 0 35 267.328 3 ↓

Analogs

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Popular Name: 5-amino-3-[(5-chloro-2-methoxy-phenyl)methyl]-1,3-benzoxazol-2-one 5-amino-3-[(5-chloro-2-methoxy-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 6.39 -12.33 2 5 0 70 304.733 3 ↓

Analogs

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Popular Name: 3-[(3-amino-4-chloro-phenyl)methyl]-1,3-benzoxazol-2-one 3-[(3-amino-4-chloro-phenyl)meth…

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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) 2.93 6.9 -11.43 2 4 0 61 274.707 2 ↓

Analogs

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Popular Name: 3-[(2-chloro-5-nitro-phenyl)methyl]-1,3-benzoxazol-2-one 3-[(2-chloro-5-nitro-phenyl)meth…

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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) 3.40 9.35 -11.06 0 6 0 81 304.689 3 ↓

Analogs

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Popular Name: 6-chloro-3-[(4-fluorophenyl)methyl]-1,3-benzoxazol-2-one 6-chloro-3-[(4-fluorophenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.66 9.05 -11.05 0 3 0 35 277.682 2 ↓

Analogs

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Popular Name: 6-chloro-3-[(3-nitrophenyl)methyl]-1,3-benzoxazol-2-one 6-chloro-3-[(3-nitrophenyl)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) 3.43 9.69 -19.89 0 6 0 81 304.689 3 ↓

Analogs

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Popular Name: 3-(2-chlorobenzyl)-1,3-benzoxazol-2(3H)-one 3-(2-chlorobenzyl)-1,3-benzoxazo…

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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) 3.47 8.64 -12.77 0 3 0 35 259.692 2 ↓

Analogs

42199383
42199383

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Popular Name: 3-(2-bromobenzyl)-5-chloro-1,3-benzoxazol-2-one 3-(2-bromobenzyl)-5-chloro-1,3-b…

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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) 4.25 1.24 -6.74 0 3 0 35 338.588 2 ↓

Analogs

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Popular Name: 3-benzyl-6-hydroxy-1,3-benzoxazol-2-one 3-benzyl-6-hydroxy-1,3-benzoxazo…

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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) 2.34 5.59 -12 1 4 0 55 241.246 2 ↓

Analogs

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Popular Name: 3-[(3-ethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-ethoxyphenyl)methyl]-5-met…

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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) 3.67 9.36 -13.71 0 4 0 44 283.327 4 ↓

Analogs

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Popular Name: 3-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(2,3-dimethoxyphenyl)methyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HG2A-1-E HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 7000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 7000 0.33 Binding ≤ 10μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 7000 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) 3.08 8.91 -15.75 0 5 0 54 299.326 4 ↓

Analogs

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Popular Name: 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3,5-dimethoxyphenyl)methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.31 7.75 -12.97 0 5 0 54 299.326 4 ↓

Analogs

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Popular Name: 5-ethyl-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one 5-ethyl-3-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.76 9.2 -13.32 0 4 0 44 283.327 4 ↓

Analogs

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Popular Name: 3-[(4-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(4-hydroxyphenyl)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) 2.78 6.28 -11.91 1 4 0 55 255.273 2 ↓

Analogs

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Popular Name: 3-[(3-hydroxyphenyl)methyl]-5,6-dimethyl-1,3-benzoxazol-2-one 3-[(3-hydroxyphenyl)methyl]-5,6-…

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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) 3.14 6.84 -12.76 1 4 0 55 269.3 2 ↓

Analogs

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Popular Name: 5-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]-1,3-benzoxazol-2-one 5-(hydroxymethyl)-3-[(3-hydroxyp…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.65 2.94 -14 2 5 0 76 271.272 3 ↓

Analogs

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Popular Name: 3-[(3-hydroxyphenyl)methyl]-6-methyl-1,3-benzoxazol-2-one 3-[(3-hydroxyphenyl)methyl]-6-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.60 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 7.5 0.60 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 7.5 0.60 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) 2.76 6.28 -13.24 1 4 0 55 255.273 2 ↓

Analogs

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Popular Name: 5-methoxy-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one 5-methoxy-3-[(3-methoxyphenyl)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) 2.90 7.04 -12.85 0 5 0 54 285.299 4 ↓

Analogs

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Popular Name: 3-[(3-methoxyphenyl)methyl]-6-methyl-1,3-benzoxazol-2-one 3-[(3-methoxyphenyl)methyl]-6-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) 3.30 8.44 -14.17 0 4 0 44 269.3 3 ↓

Analogs

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Popular Name: 3-[(3-hydroxyphenyl)methyl]-5-methoxy-1,3-benzoxazol-2-one 3-[(3-hydroxyphenyl)methyl]-5-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HG2A-1-E HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 80 0.50 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 80 0.50 Binding ≤ 1μM
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 80 0.50 Binding ≤ 10μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 80 0.50 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) 2.37 4.89 -12.02 1 5 0 65 271.272 3 ↓

Analogs

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Popular Name: DNC011217 DNC011217

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 1000 0.47 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 1000 0.47 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) 2.98 8.53 -8.63 0 3 0 35 243.237 2 ↓

Analogs

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Popular Name: 5-fluoro-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one 5-fluoro-3-[(3-methoxyphenyl)met…

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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) 3.01 7.83 -11.6 0 4 0 44 273.263 3 ↓

Analogs

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Popular Name: 3-[(3-hydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-hydroxyphenyl)methyl]-5-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 10 0.59 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 10 0.59 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) 2.76 6.28 -12.84 1 4 0 55 255.273 2 ↓

Analogs

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Popular Name: 3-[(2,3-dimethoxyphenyl)methyl]-5-hydroxy-1,3-benzoxazol-2-one 3-[(2,3-dimethoxyphenyl)methyl]-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 2100 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 2100 0.36 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) 2.16 5.3 -15.85 1 6 0 74 301.298 4 ↓

Analogs

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Popular Name: DNC011216 DNC011216

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 3400 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 3400 0.43 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) 3.26 9.14 -10.87 0 3 0 35 239.274 2 ↓

Analogs

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Popular Name: 5-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one 5-hydroxy-3-[(2-methoxyphenyl)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) 2.34 5.14 -11.15 1 5 0 65 271.272 3 ↓

Analogs

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Popular Name: 3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-aminophenyl)methyl]-5-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 7 -11.07 2 4 0 61 254.289 2 ↓

Analogs

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Popular Name: 3-[(3-fluorophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-fluorophenyl)methyl]-5-met…

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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) 3.40 9.21 -13.23 0 3 0 35 257.264 2 ↓

Analogs

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Popular Name: 3-[(3-hydroxy-5-methoxy-phenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-hydroxy-5-methoxy-phenyl)m…

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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) 2.77 5.58 -13.51 1 5 0 65 285.299 3 ↓

Analogs

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Popular Name: 3-[(3-ethoxy-5-hydroxy-phenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-ethoxy-5-hydroxy-phenyl)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) 3.15 6.51 -11.79 1 5 0 65 299.326 4 ↓

Analogs

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Popular Name: 3-[(3-methoxyphenyl)methyl]-5,6-dimethyl-1,3-benzoxazol-2-one 3-[(3-methoxyphenyl)methyl]-5,6-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HG2A-1-E HLA-DR Antigens-associated Invariant Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 115 0.46 Binding ≤ 10μM
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 115 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 115 0.46 Binding ≤ 1μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 115 0.46 Binding ≤ 1μM
HG2A_HUMAN P04233 HLA-DR Antigens-associated Invariant Chain, Human 115 0.46 Binding ≤ 10μM
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 115 0.46 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) 3.67 8.99 -13.61 0 4 0 44 283.327 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one 3-[(3-methoxyphenyl)methyl]-5-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MIF-1-E Macrophage Migration Inhibitory Factor (cluster #1 Of 3), Eukaryotic Eukaryotes 2900 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MIF_HUMAN P14174 Macrophage Migration Inhibitory Factor, Human 2900 0.39 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 8.44 -13.8 0 4 0 44 269.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,3-benzoxazol-2-one 5-hydroxy-3-[(3-hydroxyphenyl)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) 1.83 2.74 -13.26 2 5 0 76 257.245 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-hydroxy-3-[(3-methoxyphenyl)methyl]-1,3-benzoxazol-2-one 5-hydroxy-3-[(3-methoxyphenyl)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) 2.37 4.89 -14.04 1 5 0 65 271.272 3 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzenesulfonamide N,N-dimethyl-3-[(2-oxo-1,3-benzo…

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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) 2.13 6.4 -19 0 6 0 73 332.381 4 ↓

Analogs

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Popular Name: 3-[(3-bromophenyl)methyl]-1,3-benzoxazol-2-one 3-[(3-bromophenyl)methyl]-1,3-be…

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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) 3.62 9.07 -13.05 0 3 0 35 304.143 2 ↓

Analogs

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Popular Name: 3-[(5-bromo-2-fluoro-phenyl)methyl]-1,3-benzoxazol-2-one 3-[(5-bromo-2-fluoro-phenyl)meth…

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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 9 -12.31 0 3 0 35 322.133 2 ↓

Analogs

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Popular Name: 6-bromo-3-[(5-bromo-2-fluoro-phenyl)methyl]-1,3-benzoxazol-2-one 6-bromo-3-[(5-bromo-2-fluoro-phe…

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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) 4.53 9.63 -10.92 0 3 0 35 401.029 2 ↓

Analogs

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Popular Name: 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile 4-[(6-bromo-2-oxo-1,3-benzoxazol…

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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) 3.38 9.48 -13.46 0 4 0 59 329.153 2 ↓

Analogs

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Popular Name: 6-bromo-3-[(2-fluorophenyl)methyl]-1,3-benzoxazol-2-one 6-bromo-3-[(2-fluorophenyl)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) 3.74 8.89 -6.96 0 3 0 35 322.133 2 ↓

Analogs

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Popular Name: 6-bromo-3-[(4-fluorophenyl)methyl]-1,3-benzoxazol-2-one 6-bromo-3-[(4-fluorophenyl)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) 3.79 9.15 -10.88 0 3 0 35 322.133 2 ↓

Analogs

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Popular Name: 2-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile 2-[(6-bromo-2-oxo-1,3-benzoxazol…

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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) 3.33 9.09 -18.26 0 4 0 59 329.153 2 ↓

Analogs

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Popular Name: 6-bromo-3-(o-tolylmethyl)-1,3-benzoxazol-2-one 6-bromo-3-(o-tolylmethyl)-1,3-be…

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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 10.2 -8.93 0 3 0 35 318.17 2 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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