UCSF

ZINC13607412

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 29 Yes

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) 6.74 14.14 -6.84 0 4 0 38 452.813 7
Mid Mid (pH 6-8) 6.74 14.58 -27.08 1 4 1 39 453.821 7

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 701 0.30 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 7010 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 701.299 0.30 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 7010 0.25 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1931.37 0.28 Binding ≤ 10μM

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