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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	9.27	-57.52	4	5	1	72	390.536	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.31	9.43	-9.19	3	5	0	71	389.528	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	9.96	-99.67	5	5	2	74	391.544	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.31	9.28	-191.76	6	5	3	75	392.552	5	↓ MOL2 SDF SMILES Flexibase

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	89	0.35	Binding ≤ 10μM
CXCR4-1-E	C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.39	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	2	0.43	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	103	0.35	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	88.9	0.35	Binding ≤ 1μM
CXCR4_HUMAN	P61073	C-X-C Chemokine Receptor Type 4, Human	88.9	0.35	Binding ≤ 10μM
CXCR4_HUMAN	P61073	C-X-C Chemokine Receptor Type 4, Human	13	0.39	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	0.99	0.45	Functional ≤ 10μM

Description	Species
Binding and entry of HIV virion	Homo sapiens (CXCR4_HUMAN)
Chemokine receptors bind chemokines	Homo sapiens (CXCR4_HUMAN)
G alpha (i) signalling events	Homo sapiens (CXCR4_HUMAN)