UCSF

ZINC00056613

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 14 Yes

Popular Name: 2-(2,4-Dichlorophenoxy)propionic acid 2-(2,4-Dichlorophenoxy)propionic…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 120-36-5 , 15165-67-0 , 15165-67-0, 120-36-5 , 7547-66-2 , [120-36-5]

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) 2.89 0.93 -45.16 0 3 -1 49 234.058 3 ↓
Hi High (pH 8-9.5) 1.74 7.66 -16.3 1 8 0 92 360.366 5 ↓

Vendor Notes

Note Type Comments Provided By
MP 109 - 111 Enamine Building Blocks
MP 109...111 Enamine Building Blocks
Melting_Point 112-116? Alfa-Aesar
Melting_Point 112-116° Alfa-Aesar
MP 115 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 98% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TS1R2-1-E Taste Receptor Type 1 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
TS1R3-1-E Taste Receptor Type 1 Member 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TS1R2_HUMAN Q8TE23 Taste Receptor Type 1 Member 2, Human 5300 0.53 Functional ≤ 10μM
TS1R3_HUMAN Q7RTX0 Taste Receptor Type 1 Member 3, Human 5300 0.53 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class C/3 (Metabotropic glutamate/pheromone receptors)

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

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