UCSF

ZINC19685795

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2008 45 No

Popular Name: MANIDIPINE HYDROCHLORIDE MANIDIPINE HYDROCHLORIDE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 120092-68-4 , 89226-75-5

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) 5.92 18.05 -40.73 1 10 0 124 610.711 11 ↓
Mid Mid (pH 6-8) 6.67 18.5 -52.04 2 10 1 118 611.719 12 ↓
Mid Mid (pH 6-8) 6.67 16.87 -16.27 1 10 0 117 610.711 12 ↓
Mid Mid (pH 6-8) 5.92 15.73 -32.79 0 10 -1 123 609.703 11 ↓
Mid Mid (pH 6-8) 5.92 17.33 -42.89 1 10 0 124 610.711 11 ↓
Mid Mid (pH 6-8) 6.67 19.09 -54.4 2 10 1 118 611.719 12 ↓

Vendor Notes

Note Type Comments Provided By
therap antihypertensive MicroSource US Drugs
biological_use Antihypertensive agent IBScreen Bioactives
mechanism Calcium antagonist IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
CYSP-1-E Cruzipain (cluster #1 Of 4), Eukaryotic Eukaryotes 6000 0.16 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 8.68 0.25 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 8.68 0.25 Binding ≤ 1μM
CYSP_TRYCR P25779 Cruzipain, Trycr 6000 0.16 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 8.68 0.25 Binding ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 8.68 0.25 Binding ≤ 10μM

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

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