UCSF

ZINC64539413

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 37 No

Popular Name: (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-7-hydrox (1S,2R,5aS,7S,8aR,8bS)-2-[(1R)-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.75 10.3 -15.76 1 4 0 50 531.468 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4500 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.38 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.1 0.38 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 4500 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.