UCSF

ZINC00388689

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 12 Yes

Popular Name: 2-amino-2-(2-fluorophenyl)acetic acid 2-amino-2-(2-fluorophenyl)acetic…

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CAS Numbers: 138751-04-9 , 2343-27-3 , 84145-28-8

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) -1.21 -1.16 -45.51 3 3 0 67 169.155 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 229 - 231 Enamine Building Blocks
MP 229...231 Enamine Building Blocks
melting_point 258 - 262 KeyOrganics
MP 290° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Matrix Scientific
Purity 98% Matrix Scientific
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 260 0.77 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 257.039578 0.77 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 257.039578 0.77 Binding ≤ 10μM

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