UCSF

ZINC08403947

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 13th, 2006 11 Yes

Popular Name: Phentermine Phentermine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1197-21-3 , 122-09-8

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) 2.34 -0.98 -42.53 3 1 1 27 150.245 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.57e-01 g/l DrugBank-approved
therap anorexic MicroSource Spectrum
Patent Database Links WO2007111958 ChEBI

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 5470 0.67 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TAAR1_HUMAN Q96RJ0 Trace Amine-associated Receptor 1, Human 5470 0.67 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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