UCSF

ZINC28863086

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 22 Yes

Popular Name: WZ 811 WZ 811

Find On: PubMed — Wikipedia — Google

CAS Numbers: 55778-02-4 , [55778-02-4]

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) 2.65 8.37 -34.67 3 4 1 51 291.378 6 ↓
Hi High (pH 8-9.5) 0.51 2.82 -60.28 3 13 -1 183 531.446 7 ↓
Mid Mid (pH 6-8) 2.65 8.84 -71.14 4 4 2 52 292.386 6 ↓
Mid Mid (pH 6-8) 2.65 7.9 -7.53 2 4 0 50 290.37 6 ↓

Vendor Notes

Note Type Comments Provided By
Target CXCR Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.55 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 0.3 0.61 Binding ≤ 1μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 0.3 0.61 Binding ≤ 10μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 1.8 0.56 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5.2 0.53 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Binding and entry of HIV virion
Chemokine receptors bind chemokines
G alpha (i) signalling events

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