UCSF

ZINC66074550

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 25 Yes

Popular Name: N-[(3,5-dimethyl-2-pyridyl)methyl]-N-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine N-[(3,5-dimethyl-2-pyridyl)methy…

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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) 2.71 8.29 -98.27 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 7.24 -81.89 4 4 2 58 340.515 7 ↓
Mid Mid (pH 6-8) 2.71 6.52 -44.61 3 4 1 57 339.507 7 ↓
Mid Mid (pH 6-8) 2.71 7.2 -78.14 4 4 2 58 340.515 7 ↓

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 1), Eukaryotic Eukaryotes 19 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 1 0.50 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 19 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 0.63 0.52 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

Rings

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

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