UCSF

ZINC20028798

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2008 8 No

Popular Name: CGP-35024 CGP-35024

Find On: PubMed — Wikipedia — Google

CAS Numbers: 127729-35-5 , 168977-94-4

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) -1.55 -0.77 -49.63 3 3 0 68 137.119 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 16 1.36 Binding ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 1 1.58 Binding ≤ 10μM
GABR1-1-E GABA-B Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 1.17 Functional ≤ 10μM
GABR2-1-E GABA-B Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 1.17 Functional ≤ 10μM
Z50425-5-O Plasmodium Falciparum (cluster #5 Of 22), Other Other 3162 0.96 Functional ≤ 10μM
Z50597-2-O Rattus Norvegicus (cluster #2 Of 12), Other Other 450 1.11 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 0.1 1.75 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 6.6 1.43 Binding ≤ 1μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 0.1 1.75 Binding ≤ 1μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 6.6 1.43 Binding ≤ 1μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 6.6 1.43 Binding ≤ 10μM
GABR1_RAT Q9Z0U4 GABA-B Receptor 1, Rat 0.1 1.75 Binding ≤ 10μM
GABR2_RAT O88871 GABA-B Receptor 2, Rat 0.1 1.75 Binding ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 6.6 1.43 Binding ≤ 10μM
GABR1_HUMAN Q9UBS5 GABA-B Receptor 1, Human 200 1.17 Functional ≤ 10μM
GABR2_HUMAN O75899 GABA-B Receptor 2, Human 200 1.17 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 2511.88643 0.98 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 450 1.11 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of G protein gated Potassium channels
Class C/3 (Metabotropic glutamate/pheromone receptors)
G alpha (i) signalling events
GABA B receptor activation
Inhibition of voltage gated Ca2+ channels via Gbeta/gamma subunits

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

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