UCSF

ZINC19227928

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 25 No

Popular Name: M-Nifedipine M-Nifedipine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 21881-77-6 , N/A

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) 3.57 9.47 -16.69 1 8 0 110 346.339 6 ↓
Ref Reference (pH 7) 2.82 8 -35.34 0 8 -1 117 345.331 5 ↓
Ref Reference (pH 7) 2.82 8 -35.9 0 8 -1 117 345.331 5 ↓

Vendor Notes

Note Type Comments Provided By
mechanism Calcium antagonist ZereneX Building Blocks
mp 207 MolMall (formerly Molecular Diversity Preservation International)
mechanism Calcium antagonist IBScreen Bioactives
biological_use Cardiant IBScreen Bioactives IBScreen Bioactives
biological_use Vasodilator IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 4 0.47 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.2 0.50 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.2 0.50 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 4 0.47 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3.4 0.47 Functional ≤ 10μM

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