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Compound InformationSONAR Target prediction
Name:

SODIUM DEHYDROCHOLATE

Unique Identifier:SPE01500225
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:392.251 g/mol
X log p:-1.652  (online calculus)
Lipinksi Failures0
TPSA91.34
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:5
Rotatable Bond Count:4
Canonical Smiles:[Na+].[O-]C(=O)CCC(C)C1CCC2C3C(CC(=O)C12C)C1(C)CCC(=O)CC1CC3=O
Source:semisynthetic
Therapeutics:choleretic

Found: 204 nonactive | as graph: single | with analogs 2 3 4 5 6 7 8 9 10  Next >> [204]
Species: 4932
Condition: AAT2
Replicates: 2
Raw OD Value: r im 0.7232±0.00692965
Normalized OD Score: sc h 0.9929±0.0038456
Z-Score: -0.3822±0.212896
p-Value: 0.705532
Z-Factor: -10.8502
Fitness Defect: 0.3488
Bioactivity Statement: Nonactive
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:3|H2
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:23.50 Celcius
Date:2008-04-08 YYYY-MM-DD
Plate CH Control (+):0.039724999999999996±0.00061
Plate DMSO Control (-):0.71515±0.01123
Plate Z-Factor:0.9461
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DBLink | Rows returned: 59<< Back 1 2 3 4 5 6 7 8 9 10 Next >> 
6546963 (4S)-4-[(5R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoic acid
6572031 (4S)-4-[(5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoate
6572032 (4S)-4-[(5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoic acid
6602440 (4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]
phenanthren-17-yl]pentanoic acid
6710667 4-[(5S,10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]ph
enanthren-17-yl]pentanoic acid
7002294 (4R)-4-[(5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydro
cyclopenta[a]phenanthren-17-yl]pentanoate

internal high similarity DBLink | Rows returned: 352 3 4 5 6 Next >> 
LOPAC 01140 0.9048
SPE01500840 0.9091
SPE01500837 0.9091
SPE01500605 0.9091
SPE00270049 0.9091
BTB 09776 0.9130

active | Cluster 7145 | Additional Members: 4 | Rows returned: 0

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