UCSF

ZINC33359232

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2009 26 Yes

Popular Name: (S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine (S)-N1-((1H-Benzo[d]imidazol-2-y…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 558447-26-0 , 880549-30-4 , [558447-26-0]

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) 2.26 6.23 -51.25 4 5 1 72 350.49 7 ↓
Mid Mid (pH 6-8) 2.26 6.94 -96.56 5 5 2 74 351.498 7 ↓
Lo Low (pH 4.5-6) 2.26 7.64 -163.81 6 5 3 75 352.506 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 2), Eukaryotic Eukaryotes 13 0.42 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.40 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.43 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 5 0.45 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.43 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 22 0.41 Binding ≤ 1μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 22 0.41 Binding ≤ 10μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 11 0.43 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 23 0.41 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% )