UCSF

ZINC28342091

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 24 Yes

Popular Name: N'-phenethyl-N-[(1S)-1-phenylethyl]pyrimidine-4,6-diamine N'-phenethyl-N-[(1S)-1-phenyleth…

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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) 3.96 11 -7.19 2 4 0 50 318.424 7 ↓
Lo Low (pH 4.5-6) 3.96 11.46 -35.8 3 4 1 51 319.432 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 33 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 33 0.44 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 33 0.44 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (s) signalling events
Serotonin receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.