UCSF

ZINC66058822

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 30 Yes

Popular Name: (8R)-N-[[2-(aminomethyl)-3-pyridyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin (8R)-N-[[2-(aminomethyl)-3-pyrid…

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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) 2.67 7.12 -42.69 4 6 1 85 399.522 6 ↓
Hi High (pH 8-9.5) 2.67 6.67 -10.01 3 6 0 84 398.514 6 ↓
Mid Mid (pH 6-8) 2.67 7.07 -93.72 5 6 2 87 400.53 6 ↓
Lo Low (pH 4.5-6) 2.67 8.87 -181.69 6 6 3 88 401.538 6 ↓

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 21 0.36 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 21 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 21 0.36 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 21 0.36 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.