UCSF

ZINC07999073

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 27th, 2006 29 Yes

Popular Name: GR 159897 GR 159897

Find On: PubMed — Wikipedia — Google

CAS Number: 158848-32-9

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) 2.37 10.57 -59.61 2 4 1 47 415.554 7 ↓
Hi High (pH 8-9.5) 2.37 8.35 -18.15 1 4 0 45 414.546 7 ↓

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 3 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 2.5 0.42 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 2.5 0.42 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% )