UCSF

ZINC12368795

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 9th, 2008 12 Yes

Popular Name: (S)-2-Amino-3-cyclohexylpropanoic acid (S)-2-Amino-3-cyclohexylpropanoi…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 151899-07-9 , 25528-71-6 , 27527-05-5 , 307310-72-1 , 4441-50-3 , 58717-02-5 , 99065-30-2 , [27527-05-5]

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) -0.29 3.24 -45.31 3 3 0 68 171.24 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.52e+00 g/l DrugBank-experimental
MP 298-300° Oakwood Chemical
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 90 0.82 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 89.1250938 0.82 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 89.1250938 0.82 Binding ≤ 10μM

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