UCSF

ZINC28567957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 2nd, 2009 11 No

Popular Name: DNC006145 DNC006145

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) 1.63 2.61 -11.59 1 2 0 37 148.161 2 ↓
Mid Mid (pH 6-8) 1.63 3.41 -43.65 0 2 -1 40 147.153 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4710549; US4970331 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GABT-2-E Gamma-amino-N-butyrate Transaminase (cluster #2 Of 3), Eukaryotic Eukaryotes 5480 0.67 Binding ≤ 10μM
SSDH-1-E Succinate Semialdehyde Dehydrogenase (cluster #1 Of 1), Eukaryotic Eukaryotes 350 0.82 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SSDH_HUMAN P51649 Succinate Semialdehyde Dehydrogenase, Human 350 0.82 Binding ≤ 1μM
GABT_HUMAN P80404 Gamma-amino-N-butyrate Transaminase, Human 5480 0.67 Binding ≤ 10μM
SSDH_HUMAN P51649 Succinate Semialdehyde Dehydrogenase, Human 350 0.82 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of GABA

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

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