UCSF

ZINC22009607

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 36 No

Popular Name: Barnidipine Hydrochloride Barnidipine Hydrochloride

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CAS Numbers: 104713-75-9 , 104757-53-1 , 71863-55-3

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) 5.12 15.71 -53.68 2 9 1 115 492.552 9 ↓
Mid Mid (pH 6-8) 4.37 12.19 -36.24 0 9 -1 120 490.536 8 ↓
Mid Mid (pH 6-8) 5.12 13.25 -18.36 1 9 0 114 491.544 9 ↓

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 50 0.28 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.28 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 49.6 0.28 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 49.6 0.28 Binding ≤ 1μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 49.6 0.28 Binding ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 49.6 0.28 Binding ≤ 10μM

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