UCSF

ZINC36126645

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 37 No

Popular Name: (1S,4S,5R,7R)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(2-methyltetrazol-5-yl)-5-phenyl-8 (1S,4S,5R,7R)-4-[(1R)-1-[3,5-bis…

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Download: MOL2 SDF SMILES Flexibase

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 10.57 -11.4 1 6 0 65 525.497 7 ↓
Lo Low (pH 4.5-6) 5.00 11.73 -44.93 2 6 1 69 526.505 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1800 0.22 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.5 0.35 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.22 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.5 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins
Voltage gated Potassium channels

Rings

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