UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 1200 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 11.08 -17.61 3 8 0 100 500.599 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 1200 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.26 11.12 -16.64 3 8 0 100 500.599 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 690 0.24 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 690 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.81 10.69 -18.31 3 8 0 100 486.572 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 690 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 690 0.24 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 690 0.24 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.81 10.74 -17.25 3 8 0 100 486.572 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[3-[[(3S)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]u 1-methyl-3-[3-[[(3S)-2-oxo-3-(ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7300 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.34 -21.64 4 8 0 103 457.534 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-3-[3-[[(3R)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]u 1-methyl-3-[3-[[(3R)-2-oxo-3-(ph…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 7300 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7300 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.87 8.45 -19.85 4 8 0 103 457.534 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-3-[3-[[(3S)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]pheny 1-isopropyl-3-[3-[[(3S)-2-oxo-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 43 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 43 0.29 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 43 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) 4.55 10.05 -20.51 4 8 0 103 485.588 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isopropyl-3-[3-[[(3R)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]pheny 1-isopropyl-3-[3-[[(3R)-2-oxo-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 43 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 43 0.29 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 43 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) 4.55 10.1 -19.3 4 8 0 103 485.588 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-3-[3-[[(3S)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl 1-isobutyl-3-[3-[[(3S)-2-oxo-3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 75 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 75 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.00 10.7 -20.64 4 8 0 103 499.615 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-isobutyl-3-[3-[[(3R)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl 1-isobutyl-3-[3-[[(3R)-2-oxo-3-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 75 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 75 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.00 10.8 -18.9 4 8 0 103 499.615 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-3-[3-[[(3S)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phen 1-tert-butyl-3-[3-[[(3S)-2-oxo-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 140 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 140 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 140 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) 5.06 10.4 -20.37 4 8 0 103 499.615 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-tert-butyl-3-[3-[[(3R)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phen 1-tert-butyl-3-[3-[[(3R)-2-oxo-3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 140 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 140 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 140 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) 5.06 10.49 -18.59 4 8 0 103 499.615 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[3-[[(3S)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]pheny N-isopropyl-2-[3-[[(3S)-2-oxo-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 3800 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 11.47 -22.4 3 7 0 91 484.6 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-isopropyl-2-[3-[[(3R)-2-oxo-3-(phenylcarbamoylamino)-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]pheny N-isopropyl-2-[3-[[(3R)-2-oxo-3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 3800 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 3800 0.21 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.32 11.47 -21.61 3 7 0 91 484.6 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3S)-3-[(4-hydroxyphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl 3-[3-[[(3S)-3-[(4-hydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 82 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 82 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) 4.07 7.19 -22.2 5 9 0 123 501.587 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl 3-[3-[[(3R)-3-[(4-hydroxyphenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 82 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 82 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 82 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) 4.07 7.22 -20.85 5 9 0 123 501.587 6 ↓

Analogs

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Popular Name: 3-[3-[[(3S)-3-[(4-fluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl] 3-[3-[[(3S)-3-[(4-fluorophenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 29 0.29 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 29 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) 4.71 10.12 -20.59 4 8 0 103 503.578 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3R)-3-[(4-fluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl] 3-[3-[[(3R)-3-[(4-fluorophenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 29 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 29 0.29 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 29 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) 4.71 10.16 -19.19 4 8 0 103 503.578 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3S)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl] 3-[3-[[(3S)-3-[(4-chlorophenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 71 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 71 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.22 10.57 -20.09 4 8 0 103 520.033 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3R)-3-[(4-chlorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl] 3-[3-[[(3R)-3-[(4-chlorophenyl)c…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 71 0.27 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 71 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.22 10.6 -18.71 4 8 0 103 520.033 6 ↓

Analogs

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Popular Name: 3-[3-[[(3S)-3-[(4-dimethylaminophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl] 3-[3-[[(3S)-3-[(4-dimethylaminop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 66 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 66 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 66 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) 4.65 10.44 -21.82 4 9 0 106 528.657 7 ↓

Analogs

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Popular Name: 3-[3-[[(3R)-3-[(4-dimethylaminophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl] 3-[3-[[(3R)-3-[(4-dimethylaminop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 66 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 66 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 66 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) 4.65 10.51 -20.25 4 9 0 106 528.657 7 ↓

Analogs

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Popular Name: 1-isopropyl-3-[3-[[(3R)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]m 1-isopropyl-3-[3-[[(3R)-3-[(4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 80 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 80 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) 4.60 9.37 -20.56 4 9 0 112 515.614 7 ↓

Analogs

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Popular Name: 1-isopropyl-3-[3-[[(3S)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]m 1-isopropyl-3-[3-[[(3S)-3-[(4-me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 80 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 80 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) 4.60 9.35 -22.19 4 9 0 112 515.614 7 ↓

Analogs

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Popular Name: 3-[3-[[(3S)-3-[(4-aminophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]- 3-[3-[[(3S)-3-[(4-aminophenyl)ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 200 0.25 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 200 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) 3.62 7.93 -21.69 6 9 0 129 500.603 6 ↓

Analogs

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Popular Name: 3-[3-[[(3R)-3-[(4-aminophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]- 3-[3-[[(3R)-3-[(4-aminophenyl)ca…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-2-E Neuropeptide Y Receptor Type 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 200 0.25 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 200 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) 3.62 7.97 -19.97 6 9 0 129 500.603 6 ↓

Analogs

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Popular Name: 3-[3-[[(3S)-3-[(2,3-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3S)-3-[(2,3-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 100 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 100 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) 4.78 10.19 -18.69 4 8 0 103 521.568 6 ↓

Analogs

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Popular Name: 3-[3-[[(3R)-3-[(2,3-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3R)-3-[(2,3-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 100 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 100 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) 4.78 10.24 -18.49 4 8 0 103 521.568 6 ↓

Analogs

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Popular Name: 3-[3-[[(3S)-3-[(2,4-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3S)-3-[(2,4-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7.8 0.30 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7.8 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) 4.80 10.28 -17.98 4 8 0 103 521.568 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3R)-3-[(2,4-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3R)-3-[(2,4-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7.8 0.30 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 7.8 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) 4.80 10.24 -16.54 4 8 0 103 521.568 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3S)-3-[(3,5-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3S)-3-[(3,5-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 86 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 86 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 86 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) 4.80 10.14 -19.63 4 8 0 103 521.568 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[3-[[(3R)-3-[(3,5-difluorophenyl)carbamoylamino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phe 3-[3-[[(3R)-3-[(3,5-difluorophen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NPY1R-1-E Neuropeptide Y Receptor Type 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 86 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 86 0.26 Binding ≤ 1μM
NPY1R_HUMAN P25929 Neuropeptide Y Receptor Type 1, Human 86 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) 4.80 10.25 -18.79 4 8 0 103 521.568 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-1-[(3-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1-phenyl-urea 3-[(3S)-1-[(3-aminophenyl)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) 3.44 8.72 -15.36 4 6 0 87 400.482 4 ↓

Analogs

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Popular Name: 3-[(3R)-1-[(3-aminophenyl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1-phenyl-urea 3-[(3R)-1-[(3-aminophenyl)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) 3.44 8.72 -15.86 4 6 0 87 400.482 4 ↓

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) 4.07 9.05 -18.59 3 8 0 100 458.518 6 ↓

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) 4.07 9.11 -17.48 3 8 0 100 458.518 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3S)-2-oxo-1-[(3-ureidophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-1-phenyl-urea 3-[(3S)-2-oxo-1-[(3-ureidophenyl…

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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) 3.50 6.9 -21.57 5 8 0 117 443.507 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(3R)-2-oxo-1-[(3-ureidophenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-1-phenyl-urea 3-[(3R)-2-oxo-1-[(3-ureidophenyl…

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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) 3.50 6.94 -20.27 5 8 0 117 443.507 5 ↓

Parameters Provided:

ring.id = 228471
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 = 228471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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