Molecular Details
DICL_CP_0456242
- (3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[(1R,3S,5R,10R,13S,16S,19S,22S,28S,34S,40S,43R,48R,51S,54S,57S,60S,63S,66R,72S,76S,79S,82S,87S,90S,93S)-13,16,40-tris(4-aminobutyl)-76,79-bis(2-amino-2-oxoethyl)-34,72,82-tris(3-amino-3-oxopropyl)-51-benzyl-3-(3-carbamimidamidopropyl)-63-(2-carboxyethyl)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-22-[(1R)-1-hydroxyethyl]-28,57,60-tris(hydroxymethyl)-87-(1H-indol-3-ylmethyl)-54,93-dimethyl-2,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,73,75,78,81,84,85,88,91,94-heptacosaoxo-19,90-di(propan-2-yl)-7,8,45,46,68,69-hexathia-4,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,71,74,77,80,83,86,89,92,95-heptacosazatricyclo[41.27.14.1110,66]pentanonacontan-48-yl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0456242
PubChem CID
Molecular Formula
C176H271N51O54S6 Molecular Weight
4157.809 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
YCWGRVMXRBQGRU-RKADLYIISA-N
InChI
InChI=1S/C176H271N51O54S6/c1-14-88(10)141(225-158(263)108(60-84(2)3)201-134(242)72-192-147(252)109(6...
IUPAC Name
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-1-[[(2S)-6-amino-1-oxo-1-[[(1R,3S,5R,10R,13S,16S,19S,22S,28S,34S,40S,43R,48R,51S,54S,57S,60S,63S,66R,72S,76S,79S,82S,87S,90S,93S)-13,16,40-tris(4-aminobutyl)-76,79-bis(2-amino-2-oxoethyl)-34,72,82-tris(3-amino-3-oxopropyl)-51-benzyl-3-(3-carbamimidamidopropyl)-63-(2-carboxyethyl)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]-22-[(1R)-1-hydroxyethyl]-28,57,60-tris(hydroxymethyl)-87-(1H-indol-3-ylmethyl)-54,93-dimethyl-2,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,73,75,78,81,84,85,88,91,94-heptacosaoxo-19,90-di(propan-2-yl)-7,8,45,46,68,69-hexathia-4,12,15,18,21,24,27,30,33,36,39,42,50,53,56,59,62,65,71,74,77,80,83,86,89,92,95-heptacosazatricyclo[41.27.14.1110,66]pentanonacontan-48-yl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
558565 0 0 0 0 0 0 0 0999 V2000
18.4710 3.0848 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1229 3.0298 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3183 1.768...
Experimental Data
Activity Data
Target Ion Channel
Calcium-activated potassium channel subunit beta-4
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 550100 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−70 mV mV
Temperature
37 °C
Test Method
Patch-clamping
Test Species
HEK 293T cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
287
Rotatable Bonds
79
logP
-20.6372
Complexity
1042.6826
TPSA (Ų)
1733.22
H-Bond Donors
60
H-Bond Acceptors
65
Ring Count
8