UCSF

ZINC14982453

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 18th, 2008 25 Yes

Popular Name: A-803467 A-803467

Find On: PubMed — Wikipedia — Google

CAS Numbers: 944261-79-4 , [944261-79-4]

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) 4.72 7.39 -10.41 1 5 0 61 357.793 5 ↓

Vendor Notes

Note Type Comments Provided By
Target Sodium Channel Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.31 Binding ≤ 10μM
AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9490 0.28 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2450 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7440 0.29 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6740 0.29 Binding ≤ 10μM
SCNAA-1-E Sodium Channel Protein Type X Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCNAA_MOUSE Q6QIY3 Sodium Channel Protein Type 10 Subunit Alpha, Mouse 850 0.34 Binding ≤ 1μM
SCNAA_HUMAN Q9Y5Y9 Sodium Channel Protein Type X Alpha Subunit, Human 79 0.40 Binding ≤ 1μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 1000 0.34 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 10000 0.28 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 10000 0.28 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 7000 0.29 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 10000 0.28 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 10000 0.28 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 3000 0.31 Binding ≤ 10μM
SCNAA_MOUSE Q6QIY3 Sodium Channel Protein Type 10 Subunit Alpha, Mouse 850 0.34 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 7180 0.29 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 2450 0.31 Binding ≤ 10μM
SCN9A_HUMAN Q15858 Sodium Channel Protein Type IX Alpha Subunit, Human 6740 0.29 Binding ≤ 10μM
SCN5A_HUMAN Q14524 Sodium Channel Protein Type V Alpha Subunit, Human 7340 0.29 Binding ≤ 10μM
SCNAA_RAT Q62968 Sodium Channel Protein Type X Alpha Subunit, Rat 1000 0.34 Binding ≤ 10μM
SCNAA_HUMAN Q9Y5Y9 Sodium Channel Protein Type X Alpha Subunit, Human 79 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Class A/1 (Rhodopsin-like receptors)
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G-protein activation
Interaction between L1 and Ankyrins
NGF-independant TRKA activation
Opioid Signalling
Peptide ligand-binding receptors
Serotonin receptors

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

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