UCSF

ZINC00860566

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 29 Yes

Popular Name: Neurokinin-1ReceptorAntagonist Neurokinin-1ReceptorAntagonist

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CAS Number: 337505-63-2

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) 3.94 11.46 -14.78 1 6 0 73 421.913 6 ↓

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 250 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 250 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 250 0.32 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% )