UCSF

ZINC00005152

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 11 Yes

Popular Name: Pregabalin Pregabalin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 128013-69-4 , 128013-69-4 (130912-52-6) , 130912-52-6 , 148553-50-8

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) 0.66 3.56 -50.02 3 3 0 68 159.229 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.13e+01 g/l DrugBank-approved

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 37 0.95 Binding ≤ 10μM
CA2D1-4-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #4 Of 4), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 83 0.90 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 19 0.98 Binding ≤ 10μM
O77773-1-E Voltage-dependent Calcium Channel Alpha2delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 80 0.90 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O77773_PIG O77773 Voltage-dependent Calcium Channel Alpha2delta Subunit, Pig 73 0.91 Binding ≤ 1μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 37 0.95 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 19 0.98 Binding ≤ 1μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 37 0.95 Binding ≤ 1μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 19 0.98 Binding ≤ 1μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 37 0.95 Binding ≤ 1μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 19 0.98 Binding ≤ 1μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 19 0.98 Binding ≤ 1μM
O77773_PIG O77773 Voltage-dependent Calcium Channel Alpha2delta Subunit, Pig 73 0.91 Binding ≤ 10μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 37 0.95 Binding ≤ 10μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 19 0.98 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 19 0.98 Binding ≤ 10μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 37 0.95 Binding ≤ 10μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 19 0.98 Binding ≤ 10μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 37 0.95 Binding ≤ 10μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 19 0.98 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% )