UCSF

ZINC29544493

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 52 No

Popular Name: (2S)-1-[(2S)-2-[[(2S)-2-(4-aminobutanoylamino)-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]-N-[(1S) (2S)-1-[(2S)-2-[[(2S)-2-(4-amino…

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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) 1.12 7.17 -62.98 9 13 1 207 738.976 21 ↓

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 4 0.23 Functional ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.17 Functional ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 188 0.18 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_CAVPO P30547 Neurokinin 1 Receptor, Guinea Pig 3.6 0.23 Functional ≤ 10μM
NK2R_RAT P16610 Neurokinin 2 Receptor, Rat 188 0.18 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% )