UCSF

ZINC00347533

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 21 Yes

Popular Name: NB-3040 NB-3040

Find On: PubMed — Wikipedia — Google

CAS Number: 14439-61-3

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) 3.42 7.44 -7.47 0 3 0 33 319.191 1 ↓
Lo Low (pH 4.5-6) 3.42 8.31 -33.81 1 3 1 34 320.199 1 ↓

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 10 0.53 Binding ≤ 10μM
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPO_MOUSE P50637 Peripheral-type Benzodiazepine Receptor, Mouse 10 0.53 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.1 0.60 Binding ≤ 1μM
TSPOA_HUMAN P30536 Translocator Protein, Human 6 0.55 Binding ≤ 1μM
TSPO_MOUSE P50637 Peripheral-type Benzodiazepine Receptor, Mouse 10 0.53 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 1.1 0.60 Binding ≤ 10μM
TSPOA_HUMAN P30536 Translocator Protein, Human 6 0.55 Binding ≤ 10μM

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

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