UCSF

ZINC16051972

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2008 12 Yes

Popular Name: H-PHE-NH2 H-PHE-NH2

Find On: PubMed — Wikipedia — Google

CAS Numbers: 108321-83-1 , 17193-31-6 , 5241-58-7 , 65864-22-4 , N/A , [5241-58-7] , [65864-22-4]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.27 0.1 -41.84 5 3 1 71 165.216 3 ↓
Mid Mid (pH 6-8) 0.27 -0.29 -8.55 4 3 0 69 164.208 3 ↓
Lo Low (pH 4.5-6) 0.03 -1.98 -38.89 5 3 1 72 165.216 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.77e+00 g/l DrugBank-experimental
MP 234 TCI
MP 234 °C Indofine
purity 9.500000000000000e+001 Enamine Building Blocks
MP 93 - 95 Enamine Building Blocks
MP 93...95 Enamine Building Blocks
purity 95 Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% min APIChem
UniProt Database Links AGN5_APLCA; ALLTR_ACRHI; ALLTR_BANDI; ALLTR_EUSSE; ALLTR_NEZVI; ALLTR_ONCFA; ALLTR_PENRU; ALLTR_PERAM; ALLTR_PYRAP; ALLT_MANSE; ALLT_RHOPR; ALLT_SPOFR; AMPN_CHICK; ANTR_CHICK; ANTR_LITCT; CCKNA_XENLA; CCKNB_XENLA; CCKN_BOVIN; CCKN_CANFA; CCKN_CARAU; CCKN_ ChEBI
Warnings IRRITANT Matrix Scientific

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 2), Eukaryotic Eukaryotes 5028 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_RAT P14600 Neurokinin 1 Receptor, Rat 5028 0.62 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% )