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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-phenyl-3-(3-(phenylmethoxy)(2-pyridyl))urea 1-phenyl-3-(3-(phenylmethoxy)(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 754 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 754 0.36 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 754 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) 3.85 8.87 -13.59 2 5 0 63 319.364 5 ↓

Analogs

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Popular Name: 3-(3-benzyloxy-2-pyridyl)-1-(2-isopropylphenyl)urea 3-(3-benzyloxy-2-pyridyl)-1-(2-i…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.84 11.03 -13.02 2 5 0 63 361.445 6 ↓
Lo Low (pH 4.5-6) 4.84 10.8 -29.52 3 5 1 64 362.453 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2-chlorophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2-c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 592 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 592 0.35 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 592 0.35 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) 4.48 9.51 -11.81 2 5 0 63 353.809 5 ↓
Lo Low (pH 4.5-6) 4.48 9.29 -29.45 3 5 1 64 354.817 5 ↓

Analogs

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Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2-nitrophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2-n…

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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 9.91 -14.15 2 8 0 109 364.361 6 ↓
Lo Low (pH 4.5-6) 3.76 9.68 -34.11 3 8 1 110 365.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoic 2-[(3-benzyloxy-2-pyridyl)carbam…

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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) 3.89 8.87 -56.77 2 7 -1 103 362.365 6 ↓
Lo Low (pH 4.5-6) 3.89 8.64 -55.94 3 7 0 105 363.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 880 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 880 0.29 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 880 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) 4.53 10.83 -14.05 2 7 0 90 391.427 8 ↓
Lo Low (pH 4.5-6) 4.53 10.61 -29.72 3 7 1 91 392.435 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2-ureidophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2-u…

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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 5.27 -17.63 5 8 0 118 377.404 6 ↓
Lo Low (pH 4.5-6) 2.93 5.04 -38.08 6 8 1 120 378.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-[(3-benzyloxy-2-pyridyl)carbamoylamino]phenyl]acetamide N-[2-[(3-benzyloxy-2-pyridyl)car…

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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) 3.02 8.08 -17.24 3 7 0 92 376.416 6 ↓
Lo Low (pH 4.5-6) 3.02 7.85 -37.53 4 7 1 94 377.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-benzyloxy-2-pyridyl)-1-(3-ethylphenyl)urea 3-(3-benzyloxy-2-pyridyl)-1-(3-e…

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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) 4.74 10.27 -13.28 2 5 0 63 347.418 6 ↓
Lo Low (pH 4.5-6) 4.74 10.05 -29.79 3 5 1 64 348.426 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(3-bromophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(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) 4.63 9.51 -14.5 2 5 0 63 398.26 5 ↓
Lo Low (pH 4.5-6) 4.63 9.28 -31.42 3 5 1 64 399.268 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(3-nitrophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(3-n…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 60 0.37 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 60 0.37 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) 3.78 9.51 -13.61 2 8 0 109 364.361 6 ↓
Lo Low (pH 4.5-6) 3.78 9.29 -37.54 3 8 1 110 365.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 951 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 951 0.29 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 951 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) 4.37 10.43 -20.91 2 7 0 90 391.427 8 ↓
Lo Low (pH 4.5-6) 4.37 10.2 -34.27 3 7 1 91 392.435 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 748 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 748 0.31 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 748 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) 3.99 9.54 -21.02 2 7 0 90 377.4 7 ↓
Lo Low (pH 4.5-6) 3.99 9.31 -34.63 3 7 1 91 378.408 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoic 3-[(3-benzyloxy-2-pyridyl)carbam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 71 0.37 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 71 0.37 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) 3.73 8.49 -72.07 2 7 -1 103 362.365 6 ↓
Lo Low (pH 4.5-6) 3.73 8.26 -66.45 3 7 0 105 363.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006104 DNC006104

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 361 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 361 0.33 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 361 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) 2.64 5.64 -24.69 4 7 0 106 362.389 6 ↓
Lo Low (pH 4.5-6) 2.64 5.42 -36.37 5 7 1 108 363.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(3-ureidophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(3-u…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 528 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 528 0.31 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 528 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) 2.96 4.95 -17.92 5 8 0 118 377.404 6 ↓
Lo Low (pH 4.5-6) 2.96 4.72 -38.54 6 8 1 120 378.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[3-[(3-benzyloxy-2-pyridyl)carbamoylamino]phenyl]acetamide N-[3-[(3-benzyloxy-2-pyridyl)car…

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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 7.76 -17.32 3 7 0 92 376.416 6 ↓
Lo Low (pH 4.5-6) 3.04 7.53 -37.82 4 7 1 94 377.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-[4-(trifluoromethyl)phenyl]urea 1-(3-benzyloxy-2-pyridyl)-3-[4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 499 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 499 0.32 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 499 0.32 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) 4.74 9.88 -13.1 2 5 0 63 387.361 6 ↓
Lo Low (pH 4.5-6) 4.74 9.66 -33.2 3 5 1 64 388.369 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(4-cyanophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(4-c…

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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) 3.60 9.24 -15.03 2 6 0 87 344.374 5 ↓
Lo Low (pH 4.5-6) 3.60 9.01 -36.49 3 6 1 88 345.382 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 20 0.37 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 20 0.37 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 10.42 -15.12 2 7 0 90 391.427 8 ↓
Lo Low (pH 4.5-6) 4.39 10.19 -35.94 3 7 1 91 392.435 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoic 4-[(3-benzyloxy-2-pyridyl)carbam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 140 0.36 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 140 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) 3.76 8.48 -62.11 2 7 -1 103 362.365 6 ↓
Lo Low (pH 4.5-6) 3.76 8.25 -68.7 3 7 0 105 363.373 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC006103 DNC006103

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 810 0.32 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 810 0.32 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) 2.67 5.65 -16.98 4 7 0 106 362.389 6 ↓
Lo Low (pH 4.5-6) 2.67 5.42 -38.59 5 7 1 108 363.397 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-[(3-benzyloxy-2-pyridyl)carbamoylamino]phenyl]acetamide N-[4-[(3-benzyloxy-2-pyridyl)car…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 1437 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 1437 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) 3.07 7.77 -18.15 3 7 0 92 376.416 6 ↓
Lo Low (pH 4.5-6) 3.07 7.54 -36.02 4 7 1 94 377.424 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(4-ureidophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(4-u…

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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) 2.98 4.96 -18.67 5 8 0 118 377.404 6 ↓
Lo Low (pH 4.5-6) 2.98 4.73 -36.73 6 8 1 120 378.412 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(4-sulfamoylphenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(4-s…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 60 0.36 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 60 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) 2.54 3.84 -19.45 4 8 0 123 398.444 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(3-benzyloxy-2-pyridyl)-1-[4-(methylsulfamoyl)phenyl]urea 3-(3-benzyloxy-2-pyridyl)-1-[4-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 320 0.31 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 320 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) 2.92 5.01 -18.54 3 8 0 109 412.471 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2,4-difluorophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PPIA-1-E Cyclophilin A (cluster #1 Of 2), Eukaryotic Eukaryotes 458 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PPIA_HUMAN P62937 Cyclophilin A, Human 458 0.34 Binding ≤ 1μM
PPIA_HUMAN P62937 Cyclophilin A, Human 458 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) 4.10 9.05 -10.59 2 5 0 63 355.344 5 ↓
Lo Low (pH 4.5-6) 4.10 8.82 -31.31 3 5 1 64 356.352 5 ↓

Analogs

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Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2,3-dichlorophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2,3…

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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) 5.11 9.98 -10.94 2 5 0 63 388.254 5 ↓
Lo Low (pH 4.5-6) 5.11 9.75 -31.29 3 5 1 64 389.262 5 ↓

Analogs

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Popular Name: 3-(3-benzyloxy-2-pyridyl)-1-(2,3-dimethylphenyl)urea 3-(3-benzyloxy-2-pyridyl)-1-(2,3…

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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) 4.65 10.26 -13.7 2 5 0 63 347.418 5 ↓
Lo Low (pH 4.5-6) 4.65 10.04 -30.13 3 5 1 64 348.426 5 ↓

Analogs

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Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2,4,5-trichlorophenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(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) 5.74 10.47 -10.52 2 5 0 63 422.699 5 ↓
Lo Low (pH 4.5-6) 5.74 10.24 -30.97 3 5 1 64 423.707 5 ↓

Analogs

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Popular Name: 3-(3-benzyloxy-2-pyridyl)-1-(2-methyl-4-nitro-phenyl)urea 3-(3-benzyloxy-2-pyridyl)-1-(2-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) 4.18 10.37 -15.09 2 8 0 109 378.388 6 ↓
Lo Low (pH 4.5-6) 4.18 10.14 -38.84 3 8 1 110 379.396 6 ↓

Analogs

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Popular Name: 1-(3-benzyloxy-2-pyridyl)-3-(2-chloro-4-nitro-phenyl)urea 1-(3-benzyloxy-2-pyridyl)-3-(2-c…

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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) 4.41 10.17 -11.77 2 8 0 109 398.806 6 ↓
Lo Low (pH 4.5-6) 4.41 9.95 -36.57 3 8 1 110 399.814 6 ↓

Analogs

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Popular Name: dimethyl dimethyl

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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) 4.12 10.15 -18.52 2 9 0 116 435.436 9 ↓
Lo Low (pH 4.5-6) 4.12 9.92 -35.63 3 9 1 117 436.444 9 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 6.28 -21.39 4 9 0 133 420.425 8 ↓
Lo Low (pH 4.5-6) 2.76 6.05 -37.32 5 9 1 134 421.433 8 ↓

Analogs

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Popular Name: 5-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzene-1,3-dicarboxamide 5-[(3-benzyloxy-2-pyridyl)carbam…

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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) 1.41 2.43 -26.31 6 9 0 149 405.414 7 ↓
Lo Low (pH 4.5-6) 1.41 2.2 -40.33 7 9 1 151 406.422 7 ↓

Parameters Provided:

ring.id = 224644
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 = 224644 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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