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Compound InformationSONAR Target prediction
Name:

URSODIOL

Unique Identifier:SPE01500605
MolClass: Checkout models in ver1.5 and ver1.0
Molecular Formula:
Molecular Weight:353.262 g/mol
X log p:-0.613  (online calculus)
Lipinksi Failures0
TPSA17.07
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptors Count:4
Rotatable Bond Count:4
Canonical Smiles:CC(CCC(O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
Class:sterol
Source:bear bile
Reference:Hoppe Seyler-s Z Physiol Chem 244:181 (1936); Drugs 21:90 (1981); Gastroenterology
91:1007 (1986)
Therapeutics:anticholelithogenic; LD50(rat) 890 mg/kg ip
Generic_name:CHOLIC ACID
Chemical_iupac_name:CHOLIC ACID
Drug_type:Experimental
Kegg_compound_id:C00695
Drugbank_id:EXPT00906
Logp:2.818
Cas_registry_number:81-25-4
Drug_category:Estrogen-Related Receptor Gamma inhibitor
Organisms_affected:-1

Found: 4 active | as graph: single | with analogs 2 3 4 Next >> 
Species: 4932
Condition: RGP1
Replicates: 2
Raw OD Value: r im 0.3439±0.00346482
Normalized OD Score: sc h 0.8206±0.0192805
Z-Score: -4.6878±0.565403
p-Value: 0.00000919452
Z-Factor: 0.211589
Fitness Defect: 11.5969
Bioactivity Statement: Active
Experimental Conditions
Library:SPECMTS3
Plate Number and Position:2|H9
Drug Concentration:50.00 nM
OD Absorbance:600 nm
Robot Temperature:26.00 Celcius
Date:2008-06-26 YYYY-MM-DD
Plate CH Control (+):0.040124999999999994±0.00024
Plate DMSO Control (-):0.40527500000000005±0.01067
Plate Z-Factor:0.8871
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DBLink | Rows returned: 161[1] << Back 1 2 3 4 5 6 7 8 9 10  Next >> [27]
440427 (4S)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,1
5,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
440460 (6R)-2-methyl-6-[(3R,5S,7R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,
17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
447715 (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,1
4,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
465690 (4R)-4-[(3R,5S,7S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tet
radecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
495541 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenant
hren-17-yl)-2-methyl-pentanoic acid
623221 2-methyl-6-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclope
nta[a]phenanthren-17-yl)heptanoic acid

internal high similarity DBLink | Rows returned: 312 3 4 5 6 Next >> 
JFD 01238 0.9091
SPE01500225 0.9091
SPE00270049 0.9091
BTBG 00035 0.9130
LOPAC 00965 0.9130
BTB 12971 0.9524

nonactive | Cluster 2228 | Additional Members: 18 | Rows returned: 122 Next >> 
SPE00300015 0.467532467532468
SPE00270051 0.451219512195122
SPE00270049 0.371428571428571
SPE00100566 0.337837837837838
SPE01500835 0.309859154929578
SPE01500837 0.3

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