UCSF

ZINC27315430

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 38 No

Popular Name: [3,5-bis(trifluoromethyl)phenyl]methyl-(p-tolyl)BLAHdione [3,5-bis(trifluoromethyl)phenyl]…

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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) 6.66 13.68 -16.68 0 5 0 55 531.456 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-2-E Neurokinin 1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.3 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 2.3 0.32 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.