UCSF

ZINC02567159

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 12 Yes

Popular Name: 2-amino-2-(4-methylphenyl)acetic acid 2-amino-2-(4-methylphenyl)acetic…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 119615-71-3 , 13227-01-5 , [13227-01-5]

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) -0.88 3.02 -40.37 3 3 0 68 165.192 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 228°(subl) Matrix Scientific
melting_point 256 - 257 KeyOrganics
MP 256-257° Matrix Scientific
MP 269 - 271 Enamine Building Blocks
MP 269...271 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 4900 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 4897.78819 0.62 Binding ≤ 10μM

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