UCSF

ZINC40393272

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 6th, 2010 36 Yes

Popular Name: N-[(1S,3R)-3-[4-[[2-(4-chlorophenyl)acetyl]-ethyl-amino]-1-piperidyl]-1-phenyl-butyl]cyclobutanecarb N-[(1S,3R)-3-[4-[[2-(4-chlorophe…

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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) 4.37 16.61 -46.61 2 5 1 54 511.13 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR5-1-E C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.34 0.37 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.34 0.37 Binding ≤ 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% )