UCSF

ZINC00538354

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 23 Yes

Popular Name: INN) INN)

Find On: PubMed — Wikipedia — Google

CAS Number: 130800-90-7

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) 4.30 -3.27 -37.36 3 5 1 59 373.695 2 ↓
Lo Low (pH 4.5-6) 4.30 -3.11 -94.34 4 5 2 60 374.703 2 ↓
Lo Low (pH 4.5-6) 4.30 -3.01 -90.06 4 5 2 60 374.703 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1A-1-E Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3860 0.33 Functional ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 2550 0.34 Functional ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.32 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 7000 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 7000 0.31 Functional ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 2550 0.34 Functional ≤ 10μM
SCN2A_RAT P04775 Sodium Channel Protein Type II Alpha Subunit, Rat 2550 0.34 Functional ≤ 10μM
SCN5A_RAT P15389 Sodium Channel Protein Type V Alpha Subunit, Rat 5300 0.32 Functional ≤ 10μM
P97706_RAT P97706 Sodium Channel Protein Type VI Alpha Subunit, Rat 5300 0.32 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 3860 0.33 Functional ≤ 10μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 3860 0.33 Functional ≤ 10μM
CAC1A_RAT P54282 Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit, Rat 3860 0.33 Functional ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 3860 0.33 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Interaction between L1 and Ankyrins

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

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