UCSF

ZINC13779555

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 14 Yes

Popular Name: 2-[(3S,5R)-1-(aminomethyl)-3,5-dimethyl-cyclohexyl]acetic 2-[(3S,5R)-1-(aminomethyl)-3,5-d…

Find On: PubMed — Wikipedia — Google

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) 0.87 4.81 -46.78 3 3 0 68 199.294 3 ↓

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 140 0.69 Binding ≤ 10μM
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 143 0.68 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 143 0.68 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 140 0.69 Binding ≤ 1μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 140 0.69 Binding ≤ 1μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 143 0.68 Binding ≤ 1μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 140 0.69 Binding ≤ 1μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 143 0.68 Binding ≤ 1μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 140 0.69 Binding ≤ 1μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 143 0.68 Binding ≤ 10μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 140 0.69 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 140 0.69 Binding ≤ 10μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 143 0.68 Binding ≤ 10μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 140 0.69 Binding ≤ 10μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 143 0.68 Binding ≤ 10μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 140 0.69 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.