UCSF

ZINC13681005

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 17 Yes

Popular Name: CPD-11406; T0AM; p-(p-(2-aminoethyl)phenoxy)phenol; phenol, 4-(4-(2-aminoethyl)phenoxy)-; thyronamine CPD-11406; T0AM; p-(p-(2-aminoet…

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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) 2.20 3.31 -49.57 4 3 1 57 230.287 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0612308A1; EP0612308B1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TAAR1-2-E Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 131 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_MOUSE Q923Y8 Trace Amine-associated Receptor1, Mouse 1000 0.49 Functional ≤ 10μM
TAAR1_RAT Q923Y9 Trace Amine-associated Receptor1, Rat 131 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Amine ligand-binding receptors
G alpha (s) signalling events

Rings

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