UCSF

ZINC28338469

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 39 Yes

Popular Name: (2S)-2-[[4-(4-methoxyphenoxy)phenyl]carbamoylamino]-N-(3-morpholinopropyl)-3-phenyl-propanamide (2S)-2-[[4-(4-methoxyphenoxy)phe…

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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) 4.30 6.77 -17.64 3 9 0 101 532.641 12 ↓
Mid Mid (pH 6-8) 4.30 9.1 -58.21 4 9 1 102 533.649 12 ↓

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 310 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 310 0.23 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 310 0.23 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% )