UCSF

ZINC13641457

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 12 Yes

Popular Name: (3S)-3-[(1S)-1-aminoethyl]-5-methyl-hexanoic (3S)-3-[(1S)-1-aminoethyl]-5-met…

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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) 1.06 4.08 -51 3 3 0 68 173.256 5 ↓

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 39 0.86 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.86 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 39 0.86 Binding ≤ 1μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 39 0.86 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 39 0.86 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 39 0.86 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline,noradrenaline inhibits insulin secretion
Depolarization of the Presynaptic Terminal Triggers the Opening of Calcium Chann
Regulation of insulin secretion

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

No pre-computed analogs available. Try a structural similarity search.