UCSF

ZINC19362693

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2008 34 Yes

Popular Name: Lomerizine hydrochloride Lomerizine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 101477-54-7 , 101477-54-7, 101477-55-8(free base) , 101477-55-8 , [101477-54-7]

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) 4.97 12.82 -48.51 1 5 1 35 469.552 8 ↓
Mid Mid (pH 6-8) 4.97 10.52 -9.52 0 5 0 34 468.544 8 ↓
Mid Mid (pH 6-8) 4.97 12.37 -49.34 1 5 1 35 469.552 8 ↓

Vendor Notes

Note Type Comments Provided By
Therapy antimigraine, cerebral vasodilator, Ca channel blocker SMDC Iconix
Target Calcium Channel Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01568l; 2 hydrogen chloride NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01568l; SALT: 2 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CA2D1-1-E Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
CACB1-1-E Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.29 Binding ≤ 10μM
P97706-1-E Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.31 Binding ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SCN5A_RAT P15389 Sodium Channel Protein Type V Alpha Subunit, Rat 26 0.31 Binding ≤ 1μM
P97706_RAT P97706 Sodium Channel Protein Type VI Alpha Subunit, Rat 26 0.31 Binding ≤ 1μM
CACB1_RAT P54283 Voltage-dependent L-type Calcium Channel Subunit Beta-1, Rat 90 0.29 Binding ≤ 1μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 90 0.29 Binding ≤ 1μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 90 0.29 Binding ≤ 1μM
SCN5A_RAT P15389 Sodium Channel Protein Type V Alpha Subunit, Rat 26 0.31 Binding ≤ 10μM
P97706_RAT P97706 Sodium Channel Protein Type VI Alpha Subunit, Rat 26 0.31 Binding ≤ 10μM
CACB1_RAT P54283 Voltage-dependent L-type Calcium Channel Subunit Beta-1, Rat 90 0.29 Binding ≤ 10μM
CA2D1_RAT P54290 Voltage-gated Calcium Channel Alpha2/delta Subunit 1, Rat 90 0.29 Binding ≤ 10μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 90 0.29 Binding ≤ 10μM
CAC1B_HUMAN Q00975 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Human 2430 0.23 Binding ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 9000 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Depolarization of the Presynaptic Terminal Triggers the Opening of Calcium Chann

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

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