UCSF

ZINC36330254

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 34 Yes

Popular Name: 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]amino 2-[[(1R,2S,3S)-3-[(1R)-1-[3,5-bi…

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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) 5.10 9.49 -51.84 4 4 1 69 493.443 9 ↓
Hi High (pH 8-9.5) 5.10 8.32 -12.86 3 4 0 64 492.435 9 ↓

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 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.4 0.39 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.4 0.39 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.