UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

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)-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-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)-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: (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 ↓

Parameters Provided:

ring.id = 221928
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 = 221928 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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