UCSF

ZINC00004949

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 Yes

Popular Name: Gabapentin Gabapentin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 360-70-3 , 60142-95-2 , 60142-96-3 , [60142-95-2] , [60142-96-3]

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) 0.62 3.61 -46.82 3 3 0 68 171.24 3 ↓

Vendor Notes

Note Type Comments Provided By
mechanism . ZereneX Building Blocks
MP 166 TCI
MP 169 - 171 Enamine Building Blocks
MP 169...171 Enamine Building Blocks
ALOGPS_SOLUBILITY 4.34e+00 g/l DrugBank-approved
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 97% Fluorochem
Purity >98. Matrix Scientific
Indications analgesic, anticonvulsant KeyOrganics Bioactives
biological_use Anticonvulsant IBScreen Bioactives
biological_use CNS depressant IBScreen Bioactives IBScreen Bioactives
Target GABA Receptor Selleck Chemicals
mechanism GABA-like amino acid which penetrates the blood-brain barrier IBScreen Bioactives IBScreen Bioactives
Warnings IRRITANT Matrix Scientific
UniProt Database Links LAT1_HUMAN ChEBI
mechanism regulator IBScreen Bioactives
mechanism Voltage-gated N-type calcium ion channels IBScreen Bioactives

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 80 0.83 Binding ≤ 10μM
CA2D2-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.83 Binding ≤ 10μM
CA2D3-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.80 Binding ≤ 10μM
CA2D4-1-E Voltage-gated Calcium Channel Alpha2/delta-4 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 140 0.80 Binding ≤ 10μM
O77773-1-E Voltage-dependent Calcium Channel Alpha2delta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.83 Binding ≤ 10μM
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8900 0.59 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
O77773_PIG O77773 Voltage-dependent Calcium Channel Alpha2delta Subunit, Pig 140 0.80 Binding ≤ 1μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 140 0.80 Binding ≤ 1μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 140 0.80 Binding ≤ 1μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 120 0.81 Binding ≤ 1μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 140 0.80 Binding ≤ 1μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 140 0.80 Binding ≤ 1μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 140 0.80 Binding ≤ 1μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 140 0.80 Binding ≤ 1μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 140 0.80 Binding ≤ 1μM
O77773_PIG O77773 Voltage-dependent Calcium Channel Alpha2delta Subunit, Pig 140 0.80 Binding ≤ 10μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 140 0.80 Binding ≤ 10μM
CA2D1_HUMAN P54289 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Human 140 0.80 Binding ≤ 10μM
CA2D1_MOUSE O08532 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Mouse 120 0.81 Binding ≤ 10μM
CA2D2_HUMAN Q9NY47 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Human 140 0.80 Binding ≤ 10μM
CA2D2_RAT Q8CFG6 Voltage-gated Calcium Channel Alpha2/delta Subunit 2, Rat 140 0.80 Binding ≤ 10μM
CA2D3_HUMAN Q8IZS8 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Human 140 0.80 Binding ≤ 10μM
CA2D3_RAT Q8CFG5 Voltage-gated Calcium Channel Alpha2/delta Subunit 3, Rat 140 0.80 Binding ≤ 10μM
CA2D4_HUMAN Q7Z3S7 Voltage-gated Calcium Channel Alpha2/delta-4 Subunit, Human 140 0.80 Binding ≤ 10μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 8900 0.59 Functional ≤ 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% )