UCSF

ZINC36126689

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 43 No

Popular Name: N-[1-[(3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)propyl]-4-piperidyl]-N-ethyl-2-(4-methyl N-[1-[(3R)-3-(3,5-difluorophenyl…

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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) 3.72 13.11 -65.3 1 7 1 93 633.803 11 ↓

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
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 7300 0.17 Binding ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 1600 0.19 ADME/T ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 3 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.32 0.31 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 0.32 0.31 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7300 0.17 Binding ≤ 10μM
Z81338 Z81338 T-cells 0.12 0.32 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 1600 0.19 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Binding and entry of HIV virion
Chemokine receptors bind chemokines
CYP2E1 reactions
Fatty acids
G alpha (i) signalling events
Miscellaneous substrates
Voltage gated Potassium channels
Xenobiotics

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

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