UCSF

ZINC72108127

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 1st, 2012 33 No

Popular Name: N4-[[4-[[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]methyl]phenyl]methyl]-N2-(2-morpholinoethyl)pyrimid N4-[[4-[[(2-chloro-5-fluoro-pyri…

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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) 2.63 7.89 -37.41 4 9 1 101 473.964 10 ↓
Mid Mid (pH 6-8) 2.63 10.17 -102.59 5 9 2 103 474.972 10 ↓
Mid Mid (pH 6-8) 2.63 7.49 -9.96 3 9 0 100 472.956 10 ↓

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 1 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 0.8 0.39 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.