UCSF

ZINC38411528

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 22nd, 2010 28 Yes

Popular Name: N'-(1H-benzimidazol-2-ylmethyl)-N,N-dimethyl-N'-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-dia N'-(1H-benzimidazol-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) 3.49 9.71 -39.98 2 5 1 49 378.544 8 ↓
Mid Mid (pH 6-8) 3.49 10.43 -76.09 3 5 2 50 379.552 8 ↓
Lo Low (pH 4.5-6) 3.49 11.59 -154.47 4 5 3 52 380.56 8 ↓

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 87 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 11 0.40 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 87 0.35 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 11 0.40 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% )