UCSF

ZINC64516270

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 35 Yes

Popular Name: N'-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]-N'-methyl N'-[[4-[[1H-imidazol-2-ylmethyl-…

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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) 2.93 16.04 -233.28 5 7 4 61 483.749 17 ↓
Hi High (pH 8-9.5) 2.93 13.05 -71.47 3 7 2 59 481.733 17 ↓
Hi High (pH 8-9.5) 2.93 13.54 -40.73 2 7 1 57 480.725 17 ↓
Hi High (pH 8-9.5) 2.93 15.86 -97.43 3 7 2 59 481.733 17 ↓
Mid Mid (pH 6-8) 2.93 15.37 -148.85 4 7 3 60 482.741 17 ↓

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 3 0.34 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.36 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 0.61 0.37 Binding ≤ 1μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 0.61 0.37 Binding ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.33 0.38 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% )

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