UCSF

ZINC06658152

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 12th, 2006 12 Yes

Popular Name: amino(4-chlorophenyl)acetic acid amino(4-chlorophenyl)acetic acid

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CAS Numbers: 108392-76-3 , 43189-37-3 , 6212-33-5 , 67336-19-0 , 673487-32-6 , 7292-70-8 , [6212-33-5]

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) -0.65 2.86 -41.03 3 3 0 68 185.61 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 219 - 221 Enamine Building Blocks
MP 219...221 Enamine Building Blocks
melting_point 254 - 256 KeyOrganics
MP 275-280° Matrix Scientific
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% 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 1862 0.67 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 1862.08714 0.67 Binding ≤ 10μM

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