UCSF

ZINC27423405

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 52 No

Popular Name: (2S)-2-[(3S)-3-[[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoy (2S)-2-[(3S)-3-[[(2S)-2-[[(2S)-2…

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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) 1.36 8.03 -76.27 9 13 1 207 738.976 22 ↓

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 1), Eukaryotic Eukaryotes 86 0.19 Functional ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 62 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 86 0.19 Functional ≤ 10μM
NK2R_RAT P16610 Neurokinin 2 Receptor, Rat 62 0.19 Functional ≤ 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% )