UCSF

ZINC66065969

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 26 Yes

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

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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) 1.52 7.73 -96.24 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 6.35 -93.16 4 5 2 67 356.514 9 ↓
Mid Mid (pH 6-8) 1.52 5.65 -47.21 3 5 1 66 355.506 9 ↓

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 1621 0.31 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 553 0.34 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 1621 0.31 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 553 0.34 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.