UCSF

ZINC55646833

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 18th, 2010 45 No

Popular Name: (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]- (2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3,…

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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) 5.12 17.68 -45.59 1 8 0 84 620.81 13 ↓
Mid Mid (pH 6-8) 5.12 16.96 -77.94 1 8 0 84 620.81 13 ↓

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 2 0.27 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCNAA-1-E Sodium Channel Protein Type X Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.16 Binding ≤ 10μM
SCNBA-1-E Sodium Channel Protein Type XI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7200 0.16 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 1.5 0.27 Binding ≤ 1μM
CCR5_HUMAN P51681 C-C Chemokine Receptor Type 5, Human 1.5 0.27 Binding ≤ 10μM
SCN1A_RAT P04774 Sodium Channel Protein Type I Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN3A_RAT P08104 Sodium Channel Protein Type III Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN4A_RAT P15390 Sodium Channel Protein Type IV Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN9A_RAT O08562 Sodium Channel Protein Type IX Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN5A_RAT P15389 Sodium Channel Protein Type V Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
P97706_RAT P97706 Sodium Channel Protein Type VI Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCN8A_RAT O88420 Sodium Channel Protein Type VIII Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 7200 0.16 Binding ≤ 10μM
SCNBA_RAT O88457 Sodium Channel Protein Type XI Alpha Subunit, Rat 7200 0.16 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

Rings

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