UCSF

ZINC28343944

Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 37 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) 4.22 7.45 -15.75 3 8 0 92 502.615 11
Mid Mid (pH 6-8) 4.22 9.79 -56.23 4 8 1 93 503.623 11

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 200 0.25 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 200 0.25 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% )