UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-(6-methyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 150 0.40 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 150 0.40 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) 3.45 11.59 -8.77 0 3 0 39 325.452 2 ↓
Lo Low (pH 4.5-6) 3.45 11.79 -40.41 1 3 1 40 326.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-ben (3R,3aS,4S,4aR,8aS,9aR)-3-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 4000 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) 3.40 10.99 -8.65 0 3 0 39 311.425 2 ↓
Lo Low (pH 4.5-6) 3.40 11.22 -43.04 1 3 1 40 312.433 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-(3-methyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1R,3aR,4aS,8aR,9S,9aS)-1-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) 4.18 11.53 -8.78 0 3 0 39 325.452 2 ↓
Lo Low (pH 4.5-6) 4.18 11.75 -42.13 1 3 1 40 326.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-(4-methyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 2100 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 -8.49 0 3 0 39 325.452 2 ↓
Lo Low (pH 4.5-6) 4.18 11.89 -42.13 1 3 1 40 326.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-(5-methyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1100 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) 3.85 11.64 -8.55 0 3 0 39 325.452 2 ↓
Lo Low (pH 4.5-6) 3.85 11.85 -41.92 1 3 1 40 326.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2-(6-ethyl-2-pyridyl)vinyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydr (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 12 0.44 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 12 0.44 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) 4.02 12.45 -8.15 0 3 0 39 339.479 3 ↓
Lo Low (pH 4.5-6) 4.02 12.67 -39.51 1 3 1 40 340.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-vinyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydr (3R,3aS,4S,4aR,8aS,9aR)-3-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 150 0.38 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 150 0.38 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) 4.14 12.3 -9.08 0 3 0 39 337.463 3 ↓
Lo Low (pH 4.5-6) 4.14 12.46 -39.72 1 3 1 40 338.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-(6-propyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 250 0.36 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 250 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) 4.52 13.23 -8.04 0 3 0 39 353.506 4 ↓
Lo Low (pH 4.5-6) 4.52 13.44 -40.07 1 3 1 40 354.514 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2-(6-butyl-2-pyridyl)vinyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydr (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 143 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 143 0.35 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 143 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) 5.08 14.01 -7.97 0 3 0 39 367.533 5 ↓
Lo Low (pH 4.5-6) 5.08 14.21 -40.54 1 3 1 40 368.541 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2-(6-hexyl-2-pyridyl)vinyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydr (1R,3aR,4aS,8aR,9S,9aS)-9-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 3500 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) 6.09 15.57 -7.85 0 3 0 39 395.587 7 ↓
Lo Low (pH 4.5-6) 6.09 15.77 -41.01 1 3 1 40 396.595 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-isopropyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-deca (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 725 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 725 0.33 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 725 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) 4.51 12.87 -8.23 0 3 0 39 353.506 3 ↓
Lo Low (pH 4.5-6) 4.51 13.07 -39.5 1 3 1 40 354.514 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-isobutyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decah (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 550 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 550 0.32 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 550 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) 4.77 13.74 -7.81 0 3 0 39 367.533 4 ↓
Lo Low (pH 4.5-6) 4.77 13.96 -40.24 1 3 1 40 368.541 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-cyclopropyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-de (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 210 0.36 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 210 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) 3.82 13.05 -8.54 0 3 0 39 351.49 3 ↓
Lo Low (pH 4.5-6) 3.82 13.25 -39.29 1 3 1 40 352.498 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-methylamino-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-de (3R,3aS,4S,4aR,8aS,9aR)-3-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1250 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1250 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) 3.60 10.92 -38.71 2 4 1 52 341.475 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[6-(hydroxymethyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1500 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) 2.80 8.47 -10.02 1 4 0 59 341.451 3 ↓
Lo Low (pH 4.5-6) 2.80 8.67 -42.02 2 4 1 61 342.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[6-(methoxymethyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 850 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 850 0.33 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 850 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) 3.42 10.87 -9.06 0 4 0 48 355.478 4 ↓
Lo Low (pH 4.5-6) 3.42 11.08 -41.17 1 4 1 50 356.486 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-benzyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 900 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 900 0.28 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 900 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) 5.43 15.34 -8.73 0 3 0 39 401.55 4 ↓
Lo Low (pH 4.5-6) 5.43 15.57 -41.21 1 3 1 40 402.558 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-methoxy-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahy (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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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 9.65 -9.48 0 4 0 48 341.451 3 ↓
Lo Low (pH 4.5-6) 3.79 10.19 -40.99 1 4 1 50 342.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(6-phenyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (3R,3aS,4S,4aR,8aS,9aR)-3-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) 5.29 14.61 -10.27 0 3 0 39 387.523 3 ↓
Lo Low (pH 4.5-6) 5.29 14.77 -41.23 1 3 1 40 388.531 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-benzyl-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 3681 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 3681 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) 5.36 15.43 -9.74 0 3 0 39 401.55 4 ↓
Lo Low (pH 4.5-6) 5.36 15.65 -46.2 1 3 1 40 402.558 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-methoxy-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahy (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 325 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 325 0.36 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 325 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) 3.62 10.25 -9.73 0 4 0 48 341.451 3 ↓
Lo Low (pH 4.5-6) 3.62 10.48 -43.72 1 4 1 50 342.459 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(5-benzyloxy-2-pyridyl)vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-deca (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 19 0.35 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 19 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) 5.22 14.24 -10.5 0 4 0 48 417.549 5 ↓
Lo Low (pH 4.5-6) 5.22 14.47 -47.27 1 4 1 50 418.557 5 ↓

Analogs

3940300
3940300

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-[5-(p-tolyl)-2-pyridyl]vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-deca (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 325 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 325 0.30 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 325 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) 5.81 15.07 -9.84 0 3 0 39 401.55 3 ↓
Lo Low (pH 4.5-6) 5.81 15.3 -46.02 1 3 1 40 402.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-methoxyphenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 204 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 204 0.30 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 204 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) 5.42 13.69 -11.19 0 4 0 48 417.549 4 ↓
Lo Low (pH 4.5-6) 5.42 13.91 -48.61 1 4 1 50 418.557 4 ↓

Analogs

3955418
3955418
3940301
3940301

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 467 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 467 0.30 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 467 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) 5.53 14.46 -10.57 0 3 0 39 405.513 3 ↓
Lo Low (pH 4.5-6) 5.53 14.69 -50.86 1 3 1 40 406.521 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(4-chlorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1000 0.28 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1000 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) 6.04 14.91 -9.99 0 3 0 39 421.968 3 ↓
Lo Low (pH 4.5-6) 6.04 15.14 -50.05 1 3 1 40 422.976 3 ↓

Analogs

3940302
3940302
3940296
3940296

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-[4-(trifluoromethyl)phenyl]-2-pyridyl]vinyl]-3a,4,4a,5, (3R,3aS,4S,4aR,8aS,9aR)-3-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) 6.26 15.39 -10.82 0 3 0 39 455.52 4 ↓
Lo Low (pH 4.5-6) 6.26 15.63 -52.8 1 3 1 40 456.528 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-[5-(o-tolyl)-2-pyridyl]vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-deca (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 14 0.37 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 14 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) 5.76 14.99 -9.23 0 3 0 39 401.55 3 ↓
Lo Low (pH 4.5-6) 5.76 15.22 -45.54 1 3 1 40 402.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-[2-(trifluoromethyl)phenyl]-2-pyridyl]vinyl]-3a,4,4a,5, (3R,3aS,4S,4aR,8aS,9aR)-3-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 46 0.31 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 46 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) 6.21 15.28 -10.63 0 3 0 39 455.52 4 ↓
Lo Low (pH 4.5-6) 6.21 15.5 -45.9 1 3 1 40 456.528 4 ↓

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
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 44 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 44 0.30 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 44 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) 5.52 15.97 -12.26 0 5 0 66 459.586 6 ↓
Lo Low (pH 4.5-6) 5.52 16.18 -43.11 1 5 1 67 460.594 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 11 0.36 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 11 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) 5.37 14.01 -10.93 0 4 0 48 417.549 4 ↓
Lo Low (pH 4.5-6) 5.37 14.23 -42.56 1 4 1 50 418.557 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(2-chlorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 26 0.35 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 26 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) 5.99 14.91 -10.31 0 3 0 39 421.968 3 ↓
Lo Low (pH 4.5-6) 5.99 15.13 -43.28 1 3 1 40 422.976 3 ↓

Analogs

3955418
3955418
3940301
3940301

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9, (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 35 0.35 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 35 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) 5.50 14.46 -10.51 0 3 0 39 405.513 3 ↓
Lo Low (pH 4.5-6) 5.50 14.69 -50.26 1 3 1 40 406.521 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-bromophenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 25 0.35 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 25 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) 6.15 15.02 -9.9 0 3 0 39 466.419 3 ↓
Lo Low (pH 4.5-6) 6.15 15.24 -49.37 1 3 1 40 467.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]iso 3-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 25 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 25 0.34 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 25 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) 5.09 14.78 -13.62 0 4 0 63 412.533 3 ↓
Lo Low (pH 4.5-6) 5.09 15 -53.82 1 4 1 64 413.541 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3aR,4aS,8aR,9S,9aS)-1-methyl-9-[(E)-2-[5-(m-tolyl)-2-pyridyl]vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-deca (1R,3aR,4aS,8aR,9S,9aS)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 13 0.37 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 13 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) 5.79 15.06 -9.86 0 3 0 39 401.55 3 ↓
Lo Low (pH 4.5-6) 5.79 15.28 -46.1 1 3 1 40 402.558 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-isopropylphenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 19 0.34 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, 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) 6.85 16.3 -9.54 0 3 0 39 429.604 4 ↓
Lo Low (pH 4.5-6) 6.85 16.53 -46.18 1 3 1 40 430.612 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-[5-(3-methoxyphenyl)-2-pyridyl]vinyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9 (3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 28 0.34 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 28 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) 5.39 13.69 -11.57 0 4 0 48 417.549 4 ↓
Lo Low (pH 4.5-6) 5.39 13.91 -46.91 1 4 1 50 418.557 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f]iso 3-[6-[(E)-2-[(3R,3aS,4S,4aR,8aS,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 100 0.30 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 100 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 9.39 -17.66 2 6 0 99 466.603 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,4aR,8aS,9R,9aR)-9-[(E)-2-(6-ethyl-2-pyridyl)vinyl]-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydr (1S,3aS,4aR,8aS,9R,9aR)-9-[(E)-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 400 0.36 Binding ≤ 1μM
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 400 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) 4.02 12.41 -8.45 0 3 0 39 339.479 3 ↓
Lo Low (pH 4.5-6) 4.02 12.65 -40.08 1 3 1 40 340.487 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aS,4aR,8aS,9R,9aR)-1-methyl-9-[(E)-2-(6-methyl-2-pyridyl)vinyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahyd (1S,3aS,4aR,8aS,9R,9aR)-1-methyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PAR1-1-E Proteinase Activated Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PAR1_HUMAN P25116 Proteinase Activated Receptor 1, Human 1500 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) 3.45 11.64 -8.48 0 3 0 39 325.452 2 ↓
Lo Low (pH 4.5-6) 3.45 11.85 -39.9 1 3 1 40 326.46 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,4aR,8aR,9R,9aR)-9-[(Z)-2-[(2R,6R)-1,6-dimethyl-2-piperidyl]vinyl]-1-methyl-3a,4,4a,5,6,7,8,8 (1S,3aR,4aR,8aR,9R,9aR)-9-[(Z)-2…

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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) 3.68 11.5 -47.4 1 3 1 31 346.535 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3aR,4aR,8aR,9R,9aR)-9-[(Z)-2-[(2R,6S)-1,6-dimethyl-2-piperidyl]vinyl]-1-methyl-3a,4,4a,5,6,7,8,8 (1S,3aR,4aR,8aR,9R,9aR)-9-[(Z)-2…

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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) 3.68 11.2 -47.28 1 3 1 31 346.535 2 ↓

Parameters Provided:

ring.id = 221929
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 = 221929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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