UCSF

ZINC40499169

Substance Information

In ZINC since Heavy atoms Benign functionality
April 8th, 2010 29 Yes

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) 4.86 12.49 -115.38 4 3 2 42 388.555 7
Hi High (pH 8-9.5) 4.86 11.21 -32.15 3 3 1 38 387.547 7
Hi High (pH 8-9.5) 4.86 11.6 -35.73 3 3 1 38 387.547 7

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 49 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 49 0.35 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 49 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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