UCSF

ZINC13450539

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 31 Yes

Popular Name: [(2S,3S)-5-(2-dimethylaminoethyl)-8-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin [(2S,3S)-5-(2-dimethylaminoethyl…

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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) 3.37 11.56 -42.71 1 7 1 70 445.561 8 ↓

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 42 0.33 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 42 0.33 Binding ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.33 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.33 Binding ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 120 0.31 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 130 0.31 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 42 0.33 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 42 0.33 Binding ≤ 1μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 42 0.33 Binding ≤ 1μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 42 0.33 Binding ≤ 1μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 42 0.33 Binding ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 42 0.33 Binding ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 42 0.33 Binding ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 42 0.33 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 120 0.31 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
NCAM1 interactions

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