UCSF

ZINC03050410

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 12 Yes

Popular Name: 2-amino-2-(3-bromophenyl)acetic acid 2-amino-2-(3-bromophenyl)acetic …

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CAS Numbers: 79422-73-4 , [79422-73-4]

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) -0.54 2.96 -41.74 3 3 0 68 230.061 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 212-215° Matrix Scientific
MP 221 - 223 Enamine Building Blocks
MP 221...223 Enamine Building Blocks
melting_point 238 - 239 KeyOrganics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity >95% 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 39 0.86 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 38.9045145 0.86 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 38.9045145 0.86 Binding ≤ 10μM

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