UCSF

ZINC20282534

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 19th, 2008 27 Yes

Popular Name: 3-ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-6-methyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate 3-ethyl 5-methyl 2-[(2-aminoetho…

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CAS Number: 1078163-17-3

Other Names:

MFCD09971580

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) 2.42 7.19 -56.35 4 7 1 102 375.445 10 ↓
Hi High (pH 8-9.5) 1.67 5.96 -38.43 2 7 -1 106 373.429 9 ↓
Hi High (pH 8-9.5) 2.42 6.74 -12.58 3 7 0 100 374.437 10 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 158 0.35 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 158 0.35 Functional ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 158 0.35 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 158 0.35 Functional ≤ 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 158.489319 0.35 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 158.489319 0.35 Functional ≤ 10μM
CAC1S_RAT Q02485 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat 158.489319 0.35 Functional ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 158.489319 0.35 Functional ≤ 10μM

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

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