UCSF

ZINC13478586

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 35 Yes

Popular Name: (2S)-N-[(1S)-2-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-1-[(2S)-2-aminopropa (2S)-N-[(1S)-2-[[(1S)-2-amino-1-…

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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) 0.35 4.78 -53.61 7 9 1 149 480.589 10 ↓

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 12 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 11.5 0.32 Binding ≤ 1μM
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 11.5 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% )