UCSF

ZINC19361903

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 30 Yes

Popular Name: AMD 3465 hexahydrobromide AMD 3465 hexahydrobromide

Find On: PubMed — Wikipedia — Google

CAS Number: 185991-07-5

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
Hi High (pH 8-9.5) 0.24 5.75 -168.11 7 6 3 75 413.634 6 ↓
Hi High (pH 8-9.5) 0.24 4.34 -107.26 6 6 2 70 412.626 6 ↓
Mid Mid (pH 6-8) 0.24 5.03 -177.16 7 6 3 78 413.634 6 ↓
Mid Mid (pH 6-8) 0.24 3.78 -111.57 6 6 2 73 412.626 6 ↓
Lo Low (pH 4.5-6) 0.24 6.52 -310.16 8 6 4 83 414.642 6 ↓
Lo Low (pH 4.5-6) 0.24 7.03 -309.83 8 6 4 79 414.642 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 2), Eukaryotic Eukaryotes 112 0.32 Binding ≤ 10μM
CXCR4-1-E C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.37 Functional ≤ 10μM
Z50607-2-O Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other Other 9 0.38 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 110 0.32 Binding ≤ 1μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 110 0.32 Binding ≤ 10μM
CXCR4_HUMAN P61073 C-X-C Chemokine Receptor Type 4, Human 10 0.37 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1566 0.27 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% )

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